CID 5747686

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

Structural Information

Molecular Formula
C15H15N5O4S
SMILES
COC1=CC=C(C=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N
InChI
InChI=1S/C15H15N5O4S/c1-24-11-5-2-9(3-6-11)17-13-8-10(20(22)23)4-7-12(13)14(21)18-19-15(16)25/h2-8,17H,1H3,(H,18,21)(H3,16,19,25)
InChIKey
VUFNAGOGHQCUHQ-UHFFFAOYSA-N
Compound name
[[2-(4-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 176.2
[M+Na]+ 384.07369 184.6
[M+NH4]+ 379.11829 181.3
[M+K]+ 400.04763 181.5
[M-H]- 360.07719 181.5
[M+Na-2H]- 382.05914 182.1
[M]+ 361.08392 178.6
[M]- 361.08502 178.6
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.