CID 62720532

2-(3-isopropyl-1-methyl-1h-1,2,4-triazol-5-yl)acetic acid

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CC(C)C1=NN(C(=N1)CC(=O)O)C
InChI
InChI=1S/C8H13N3O2/c1-5(2)8-9-6(4-7(12)13)11(3)10-8/h5H,4H2,1-3H3,(H,12,13)
InChIKey
IKOPYKJXRKDTJV-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.10077 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.10805 139.9
[M+Na]+ 206.08999 148.8
[M-H]- 182.09349 138.8
[M+NH4]+ 201.13459 157.2
[M+K]+ 222.06393 147.5
[M+H-H2O]+ 166.09803 132.7
[M+HCOO]- 228.09897 158.7
[M+CH3COO]- 242.11462 181.2
[M+Na-2H]- 204.07544 141.8
[M]+ 183.10022 141.5
[M]- 183.10132 141.5
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

No patent data available for this compound.