CID 135430111

173167-32-3

Structural Information

Molecular Formula
C4H4N4O4
SMILES
C(C1=NNC(=N1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C4H4N4O4/c9-3(10)1-2-5-4(7-6-2)8(11)12/h1H2,(H,9,10)(H,5,6,7)
InChIKey
PCLPZHBFAXIPQV-UHFFFAOYSA-N
Compound name
2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

172.02325 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03053 129.0
[M+Na]+ 195.01247 137.0
[M-H]- 171.01597 127.0
[M+NH4]+ 190.05707 144.6
[M+K]+ 210.98641 131.5
[M+H-H2O]+ 155.02051 126.5
[M+HCOO]- 217.02145 149.9
[M+CH3COO]- 231.03710 165.4
[M+Na-2H]- 192.99792 136.7
[M]+ 172.02270 125.8
[M]- 172.02380 125.8
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