CID 9579488

127142-51-2

Structural Information

Molecular Formula
C16H17ClN6S2
SMILES
CC1=C(C=CC(=C1)Cl)NC(=S)NNC(=S)N/N=C(\C)/C2=CC=CC=N2
InChI
InChI=1S/C16H17ClN6S2/c1-10-9-12(17)6-7-13(10)19-15(24)21-23-16(25)22-20-11(2)14-5-3-4-8-18-14/h3-9H,1-2H3,(H2,19,21,24)(H2,22,23,25)/b20-11+
InChIKey
KYMCDMPGPVKPPK-RGVLZGJSSA-N
Compound name
1-(4-chloro-2-methylphenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.06445 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07173 186.5
[M+Na]+ 415.05367 191.2
[M-H]- 391.05717 192.1
[M+NH4]+ 410.09827 197.1
[M+K]+ 431.02761 182.8
[M+H-H2O]+ 375.06171 178.1
[M+HCOO]- 437.06265 196.9
[M+CH3COO]- 451.07830 228.0
[M+Na-2H]- 413.03912 188.3
[M]+ 392.06390 186.5
[M]- 392.06500 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.