PubChemLite - Nsc640551 (C23H20FN3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NC(=S)NC(=O)C2=CC=CC=C2F)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C23H20FN3O4S2/c1-13-20(17(28)10-8-14-9-11-18(30-2)19(12-14)31-3)33-23(25-13)27-22(32)26-21(29)15-6-4-5-7-16(15)24/h4-12H,1-3H3,(H2,25,26,27,29,32)/b10-8+

InChIKey

OTRVKFZHUADVFF-CSKARUKUSA-N

Compound name

N-[[5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide

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]+	486.09520	213.0
[M+Na]+	508.07714	219.1
[M-H]-	484.08064	220.0
[M+NH4]+	503.12174	221.0
[M+K]+	524.05108	211.9
[M+H-H2O]+	468.08518	203.4
[M+HCOO]-	530.08612	223.9
[M+CH3COO]-	544.10177	238.3
[M+Na-2H]-	506.06259	208.2
[M]+	485.08737	217.5
[M]-	485.08847	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.09520

213.0

[M+Na]+

508.07714

219.1

[M-H]-

484.08064

220.0

[M+NH4]+

503.12174

221.0

[M+K]+

524.05108

211.9

[M+H-H2O]+

468.08518

203.4

[M+HCOO]-

530.08612

223.9

[M+CH3COO]-

544.10177

238.3

[M+Na-2H]-

506.06259

208.2

[M]+

485.08737

217.5

[M]-

485.08847

217.5

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

Nsc640551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe