CID 5747690

2-((4-chlorophenyl)amino)-4-nitrobenzoic acid 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C14H12ClN5O3S
SMILES
C1=CC(=CC=C1NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N)Cl
InChI
InChI=1S/C14H12ClN5O3S/c15-8-1-3-9(4-2-8)17-12-7-10(20(22)23)5-6-11(12)13(21)18-19-14(16)24/h1-7,17H,(H,18,21)(H3,16,19,24)
InChIKey
UMBMOBMUZACHEM-UHFFFAOYSA-N
Compound name
[[2-(4-chloroanilino)-4-nitrobenzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.03494 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04222 175.9
[M+Na]+ 388.02416 179.7
[M-H]- 364.02766 181.6
[M+NH4]+ 383.06876 186.7
[M+K]+ 403.99810 169.8
[M+H-H2O]+ 348.03220 172.7
[M+HCOO]- 410.03314 193.0
[M+CH3COO]- 424.04879 213.3
[M+Na-2H]- 386.00961 179.5
[M]+ 365.03439 173.4
[M]- 365.03549 173.4
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.