CID 13646829

104497-05-4

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CCC1=NNN=C1C(=O)O
InChI
InChI=1S/C5H7N3O2/c1-2-3-4(5(9)10)7-8-6-3/h2H2,1H3,(H,9,10)(H,6,7,8)
InChIKey
LBPNPBMTBNCWJS-UHFFFAOYSA-N
Compound name
5-ethyl-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

141.05383 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 127.5
[M+Na]+ 164.04305 136.6
[M-H]- 140.04655 125.0
[M+NH4]+ 159.08765 145.5
[M+K]+ 180.01699 134.7
[M+H-H2O]+ 124.05109 120.6
[M+HCOO]- 186.05203 146.8
[M+CH3COO]- 200.06768 167.6
[M+Na-2H]- 162.02850 132.3
[M]+ 141.05328 126.3
[M]- 141.05438 126.3
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

patents stripe