CID 9579469

128409-78-9

Structural Information

Molecular Formula
C16H18N6S2
SMILES
CC1=CC(=CC=C1)NC(=S)NNC(=S)N/N=C(\C)/C2=CC=CC=N2
InChI
InChI=1S/C16H18N6S2/c1-11-6-5-7-13(10-11)18-15(23)20-22-16(24)21-19-12(2)14-8-3-4-9-17-14/h3-10H,1-2H3,(H2,18,20,23)(H2,21,22,24)/b19-12+
InChIKey
JZMXLIKEIGRDLO-XDHOZWIPSA-N
Compound name
1-(3-methylphenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.10342 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11070 178.9
[M+Na]+ 381.09264 182.3
[M-H]- 357.09614 184.1
[M+NH4]+ 376.13724 189.6
[M+K]+ 397.06658 175.2
[M+H-H2O]+ 341.10068 169.1
[M+HCOO]- 403.10162 193.7
[M+CH3COO]- 417.11727 223.4
[M+Na-2H]- 379.07809 181.9
[M]+ 358.10287 176.3
[M]- 358.10397 176.3
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.