CID 5747692

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

Structural Information

Molecular Formula
C15H15N5O4S
SMILES
COC1=CC=CC=C1NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N
InChI
InChI=1S/C15H15N5O4S/c1-24-13-5-3-2-4-11(13)17-12-8-9(20(22)23)6-7-10(12)14(21)18-19-15(16)25/h2-8,17H,1H3,(H,18,21)(H3,16,19,25)
InChIKey
LTPLUPCRGIPONE-UHFFFAOYSA-N
Compound name
[[2-(2-methoxyanilino)-4-nitrobenzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.08447 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09175 175.0
[M+Na]+ 384.07369 177.6
[M-H]- 360.07719 180.6
[M+NH4]+ 379.11829 184.8
[M+K]+ 400.04763 169.4
[M+H-H2O]+ 344.08173 169.9
[M+HCOO]- 406.08267 196.2
[M+CH3COO]- 420.09832 215.0
[M+Na-2H]- 382.05914 179.1
[M]+ 361.08392 171.6
[M]- 361.08502 171.6
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.