CID 5747689

Benzoic acid, 2-((2-chlorophenyl)amino)-4-nitro-, 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C14H12ClN5O3S
SMILES
C1=CC=C(C(=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N)Cl
InChI
InChI=1S/C14H12ClN5O3S/c15-10-3-1-2-4-11(10)17-12-7-8(20(22)23)5-6-9(12)13(21)18-19-14(16)24/h1-7,17H,(H,18,21)(H3,16,19,24)
InChIKey
LDWLTACRIICGDH-UHFFFAOYSA-N
Compound name
[[2-(2-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 175.8
[M+Na]+ 388.02416 185.7
[M+NH4]+ 383.06876 182.0
[M+K]+ 403.99810 181.3
[M-H]- 364.02766 181.7
[M+Na-2H]- 386.00961 182.3
[M]+ 365.03439 179.1
[M]- 365.03549 179.1
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.