CID 145867549

2361703-56-0

Structural Information

Molecular Formula
C10H8N4O2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CN=NC(=N2)N
InChI
InChI=1S/C10H8N4O2/c11-10-13-8(5-12-14-10)6-2-1-3-7(4-6)9(15)16/h1-5H,(H,15,16)(H2,11,13,14)
InChIKey
LAQGXKRABZRXFT-UHFFFAOYSA-N
Compound name
3-(3-amino-1,2,4-triazin-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.06473 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07201 146.1
[M+Na]+ 239.05395 155.0
[M-H]- 215.05745 147.8
[M+NH4]+ 234.09855 159.1
[M+K]+ 255.02789 151.0
[M+H-H2O]+ 199.06199 137.1
[M+HCOO]- 261.06293 166.4
[M+CH3COO]- 275.07858 186.6
[M+Na-2H]- 237.03940 152.9
[M]+ 216.06418 144.1
[M]- 216.06528 144.1
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.