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 178.6
[M+Na]+ 382.09444 187.7
[M+NH4]+ 377.13904 184.2
[M+K]+ 398.06838 183.9
[M-H]- 358.09794 184.5
[M+Na-2H]- 380.07989 184.4
[M]+ 359.10467 181.4
[M]- 359.10577 181.4
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.