CID 11840990

3-(5-amino-3-imino-3h-pyrazol-4-ylazo)-benzoic acid

Structural Information

Molecular Formula
C10H8N6O2
SMILES
C1=CC(=CC(=C1)NN=C2C(=N)N=NC2=N)C(=O)O
InChI
InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)
InChIKey
MBYHOWWAJOLPNG-UHFFFAOYSA-N
Compound name
3-[2-(3,5-diiminopyrazol-4-ylidene)hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

244.07088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07816 149.3
[M+Na]+ 267.06010 157.4
[M-H]- 243.06360 154.9
[M+NH4]+ 262.10470 164.4
[M+K]+ 283.03404 153.6
[M+H-H2O]+ 227.06814 140.2
[M+HCOO]- 289.06908 177.5
[M+CH3COO]- 303.08473 200.6
[M+Na-2H]- 265.04555 155.8
[M]+ 244.07033 146.5
[M]- 244.07143 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe