83376-84-5 (C24H28N2O2S)

Structural Information

Molecular Formula

SMILES

CCCSN1[C@@H]([C@H]2CC(C/C(=C\C3=CC=CC=C3)/C2=N1)(O)O)C4=CC=C(C=C4)C

InChI

InChI=1S/C24H28N2O2S/c1-3-13-29-26-23(19-11-9-17(2)10-12-19)21-16-24(27,28)15-20(22(21)25-26)14-18-7-5-4-6-8-18/h4-12,14,21,23,27-28H,3,13,15-16H2,1-2H3/b20-14+/t21-,23+/m0/s1

InChIKey

PPZJULWGGZCDCB-CRXHNBCFSA-N

Compound name

(3S,3aR,7E)-7-benzylidene-3-(4-methylphenyl)-2-propylsulfanyl-3,3a,4,6-tetrahydroindazole-5,5-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.194436	199.5
[M+Na]+	431.176378	206.5
[M-H]-	407.179884	204.4
[M+NH4]+	426.220983	211.7
[M+K]+	447.150318	198.4
[M+H-H2O]+	391.184420	190.8
[M+HCOO]-	453.185361	208.4
[M+CH3COO]-	467.201011	207.2
[M+Na-2H]-	429.161826	196.9
[M]+	408.18661142	199.1
[M]-	408.18770858	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.194436

199.5

[M+Na]+

431.176378

206.5

[M-H]-

407.179884

204.4

[M+NH4]+

426.220983

211.7

[M+K]+

447.150318

198.4

[M+H-H2O]+

391.184420

190.8

[M+HCOO]-

453.185361

208.4

[M+CH3COO]-

467.201011

207.2

[M+Na-2H]-

429.161826

196.9

[M]+

408.18661142

199.1

[M]-

408.18770858

199.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

83376-84-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe