CID 18524443

887405-58-5

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CC1=CN(N=N1)CC(=O)O
InChI
InChI=1S/C5H7N3O2/c1-4-2-8(7-6-4)3-5(9)10/h2H,3H2,1H3,(H,9,10)
InChIKey
XTGWZVKYWQHZJU-UHFFFAOYSA-N
Compound name
2-(4-methyltriazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

141.05383 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.061106 126.5
[M+Na]+ 164.043048 136.0
[M-H]- 140.046554 125.3
[M+NH4]+ 159.087653 145.2
[M+K]+ 180.016988 135.1
[M+H-H2O]+ 124.051090 119.4
[M+HCOO]- 186.052031 147.3
[M+CH3COO]- 200.067681 170.1
[M+Na-2H]- 162.028496 131.9
[M]+ 141.05328142 127.2
[M]- 141.05437858 127.2
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