CID 454096

12-(1,2,4-triazol-4-yl)dodecanoic acid

Structural Information

Molecular Formula
C14H25N3O2
SMILES
C1=NN=CN1CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C14H25N3O2/c18-14(19)10-8-6-4-2-1-3-5-7-9-11-17-12-15-16-13-17/h12-13H,1-11H2,(H,18,19)
InChIKey
DBCSDMUJSZRDKF-UHFFFAOYSA-N
Compound name
12-(1,2,4-triazol-4-yl)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.19467 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.20195 166.9
[M+Na]+ 290.18389 171.4
[M-H]- 266.18739 163.7
[M+NH4]+ 285.22849 180.1
[M+K]+ 306.15783 168.3
[M+H-H2O]+ 250.19193 157.5
[M+HCOO]- 312.19287 184.6
[M+CH3COO]- 326.20852 195.8
[M+Na-2H]- 288.16934 168.2
[M]+ 267.19412 170.4
[M]- 267.19522 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.