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

153
Patents

141.05383 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 126.5
[M+Na]+ 164.04305 136.0
[M-H]- 140.04655 125.3
[M+NH4]+ 159.08765 145.2
[M+K]+ 180.01699 135.1
[M+H-H2O]+ 124.05109 119.4
[M+HCOO]- 186.05203 147.3
[M+CH3COO]- 200.06768 170.1
[M+Na-2H]- 162.02850 131.9
[M]+ 141.05328 127.2
[M]- 141.05438 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