CID 62054904

1-ethyl-5-propyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H13N3O2
SMILES
CCCC1=C(N=NN1CC)C(=O)O
InChI
InChI=1S/C8H13N3O2/c1-3-5-6-7(8(12)13)9-10-11(6)4-2/h3-5H2,1-2H3,(H,12,13)
InChIKey
MXHHQEFJKHHCFA-UHFFFAOYSA-N
Compound name
1-ethyl-5-propyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.108046 139.9
[M+Na]+ 206.089988 149.1
[M-H]- 182.093494 138.6
[M+NH4]+ 201.134593 157.3
[M+K]+ 222.063928 147.3
[M+H-H2O]+ 166.098030 132.6
[M+HCOO]- 228.098971 159.7
[M+CH3COO]- 242.114621 180.3
[M+Na-2H]- 204.075436 143.0
[M]+ 183.10022142 142.1
[M]- 183.10131858 142.1
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.