PubChemLite - Nsc642064 (C19H14ClF3N4O3S)

Structural Information

Molecular Formula

SMILES

CC\1=C(OC2=C(/C1=N\NC(=S)N)C=CC(=C2)O)C(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

InChI

InChI=1S/C19H14ClF3N4O3S/c1-8-15(26-27-18(24)31)11-4-3-10(28)7-14(11)30-16(8)17(29)25-9-2-5-13(20)12(6-9)19(21,22)23/h2-7,28H,1H3,(H,25,29)(H3,24,27,31)/b26-15-

InChIKey

SVIMIXUSMWIVGH-YSMPRRRNSA-N

Compound name

(4Z)-4-(carbamothioylhydrazinylidene)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-hydroxy-3-methylchromene-2-carboxamide

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]+	471.05000	205.3
[M+Na]+	493.03194	214.0
[M-H]-	469.03544	209.6
[M+NH4]+	488.07654	213.5
[M+K]+	509.00588	207.8
[M+H-H2O]+	453.03998	195.3
[M+HCOO]-	515.04092	214.8
[M+CH3COO]-	529.05657	241.3
[M+Na-2H]-	491.01739	206.5
[M]+	470.04217	206.1
[M]-	470.04327	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.05000

205.3

[M+Na]+

493.03194

214.0

[M-H]-

469.03544

209.6

[M+NH4]+

488.07654

213.5

[M+K]+

509.00588

207.8

[M+H-H2O]+

453.03998

195.3

[M+HCOO]-

515.04092

214.8

[M+CH3COO]-

529.05657

241.3

[M+Na-2H]-

491.01739

206.5

[M]+

470.04217

206.1

[M]-

470.04327

206.1

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

Nsc642064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe