CID 121553638

1-(but-3-en-1-yl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9N3O2
SMILES
C=CCCN1C=C(N=N1)C(=O)O
InChI
InChI=1S/C7H9N3O2/c1-2-3-4-10-5-6(7(11)12)8-9-10/h2,5H,1,3-4H2,(H,11,12)
InChIKey
COECFTUPCXEQQH-UHFFFAOYSA-N
Compound name
1-but-3-enyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.06947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.07675 134.5
[M+Na]+ 190.05869 143.4
[M-H]- 166.06219 133.0
[M+NH4]+ 185.10329 152.1
[M+K]+ 206.03263 141.4
[M+H-H2O]+ 150.06673 127.0
[M+HCOO]- 212.06767 154.8
[M+CH3COO]- 226.08332 175.2
[M+Na-2H]- 188.04414 138.8
[M]+ 167.06892 135.2
[M]- 167.07002 135.2
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

No patent data available for this compound.