CID 5747687

Benzoic acid, 2-((3,5-dimethylphenyl)amino)-4-nitro-, 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C16H17N5O3S
SMILES
CC1=CC(=CC(=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N)C
InChI
InChI=1S/C16H17N5O3S/c1-9-5-10(2)7-11(6-9)18-14-8-12(21(23)24)3-4-13(14)15(22)19-20-16(17)25/h3-8,18H,1-2H3,(H,19,22)(H3,17,20,25)
InChIKey
LXSVYROAQYHFCI-UHFFFAOYSA-N
Compound name
[[2-(3,5-dimethylanilino)-4-nitrobenzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.10522 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11250 177.5
[M+Na]+ 382.09444 180.9
[M-H]- 358.09794 183.4
[M+NH4]+ 377.13904 187.9
[M+K]+ 398.06838 171.9
[M+H-H2O]+ 342.10248 172.7
[M+HCOO]- 404.10342 198.2
[M+CH3COO]- 418.11907 216.9
[M+Na-2H]- 380.07989 180.1
[M]+ 359.10467 173.6
[M]- 359.10577 173.6
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.