CID 5747688

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

Structural Information

Molecular Formula
C14H12BrN5O3S
SMILES
C1=CC(=CC(=C1)Br)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N
InChI
InChI=1S/C14H12BrN5O3S/c15-8-2-1-3-9(6-8)17-12-7-10(20(22)23)4-5-11(12)13(21)18-19-14(16)24/h1-7,17H,(H,18,21)(H3,16,19,24)
InChIKey
HTLNYQLRYTYDDJ-UHFFFAOYSA-N
Compound name
[[2-(3-bromoanilino)-4-nitrobenzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.9844 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.99168 169.5
[M+Na]+ 431.97362 169.5
[M+NH4]+ 427.01822 172.0
[M+K]+ 447.94756 172.1
[M-H]- 407.97712 173.2
[M+Na-2H]- 429.95907 173.0
[M]+ 408.98385 169.3
[M]- 408.98495 169.3
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.