CID 11984818

127142-10-3

Structural Information

Molecular Formula
C15H15N7O2S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=C(C=C1)[N+](=O)[O-])/C2=CC=CC=N2
InChI
InChI=1S/C15H15N7O2S2/c1-10(13-4-2-3-9-16-13)18-20-15(26)21-19-14(25)17-11-5-7-12(8-6-11)22(23)24/h2-9H,1H3,(H2,17,19,25)(H2,20,21,26)/b18-10+
InChIKey
JUHHTPJWOQXHOM-VCHYOVAHSA-N
Compound name
1-(4-nitrophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.07288 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08016 176.2
[M+Na]+ 412.06210 177.1
[M-H]- 388.06560 180.9
[M+NH4]+ 407.10670 184.0
[M+K]+ 428.03604 166.5
[M+H-H2O]+ 372.07014 170.1
[M+HCOO]- 434.07108 192.0
[M+CH3COO]- 448.08673 220.7
[M+Na-2H]- 410.04755 182.7
[M]+ 389.07233 170.5
[M]- 389.07343 170.5
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.