CID 9579473

127142-58-9

Structural Information

Molecular Formula
C15H14ClN7O2S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC(=C(C=C1)Cl)[N+](=O)[O-])/C2=CC=CC=N2
InChI
InChI=1S/C15H14ClN7O2S2/c1-9(12-4-2-3-7-17-12)19-21-15(27)22-20-14(26)18-10-5-6-11(16)13(8-10)23(24)25/h2-8H,1H3,(H2,18,20,26)(H2,21,22,27)/b19-9+
InChIKey
NCSVUZFMMVHSLA-DJKKODMXSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0339 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.04118 184.7
[M+Na]+ 446.02312 186.4
[M-H]- 422.02662 189.6
[M+NH4]+ 441.06772 192.2
[M+K]+ 461.99706 174.9
[M+H-H2O]+ 406.03116 180.1
[M+HCOO]- 468.03210 196.0
[M+CH3COO]- 482.04775 225.3
[M+Na-2H]- 444.00857 189.9
[M]+ 423.03335 181.6
[M]- 423.03445 181.6
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.