CID 1201471

1,5-dimethyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CC1=C(N=NN1C)C(=O)O
InChI
InChI=1S/C5H7N3O2/c1-3-4(5(9)10)6-7-8(3)2/h1-2H3,(H,9,10)
InChIKey
CTIOCGQJYWNIBA-UHFFFAOYSA-N
Compound name
1,5-dimethyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

141.05383 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 127.7
[M+Na]+ 164.04305 138.6
[M+NH4]+ 159.08765 133.7
[M+K]+ 180.01699 137.0
[M-H]- 140.04655 125.7
[M+Na-2H]- 162.02850 131.6
[M]+ 141.05328 128.3
[M]- 141.05438 128.3
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

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