CID 9579502

127142-27-2

Structural Information

Molecular Formula
C18H21ClN6S2
SMILES
CC(C)C/C(=N\NC(=S)NNC(=S)NC1=CC=CC=C1Cl)/C2=CC=CC=N2
InChI
InChI=1S/C18H21ClN6S2/c1-12(2)11-16(15-9-5-6-10-20-15)22-24-18(27)25-23-17(26)21-14-8-4-3-7-13(14)19/h3-10,12H,11H2,1-2H3,(H2,21,23,26)(H2,24,25,27)/b22-16+
InChIKey
DQYFSIKPJZNSGL-CJLVFECKSA-N
Compound name
1-(2-chlorophenyl)-3-[[(E)-(3-methyl-1-pyridin-2-ylbutylidene)amino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.09576 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10304 193.4
[M+Na]+ 443.08498 196.1
[M-H]- 419.08848 198.4
[M+NH4]+ 438.12958 202.6
[M+K]+ 459.05892 188.1
[M+H-H2O]+ 403.09302 184.7
[M+HCOO]- 465.09396 202.4
[M+CH3COO]- 479.10961 233.4
[M+Na-2H]- 441.07043 194.5
[M]+ 420.09521 193.3
[M]- 420.09631 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.