CID 102332590

Hwg 1608-pentanoic acid

Structural Information

Molecular Formula
C11H19N3O3
SMILES
CC(C)(C)C(CCC(=O)O)(CN1C=NC=N1)O
InChI
InChI=1S/C11H19N3O3/c1-10(2,3)11(17,5-4-9(15)16)6-14-8-12-7-13-14/h7-8,17H,4-6H2,1-3H3,(H,15,16)
InChIKey
QXZQYFLSTSUPGQ-UHFFFAOYSA-N
Compound name
4-hydroxy-5,5-dimethyl-4-(1,2,4-triazol-1-ylmethyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

241.14264 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.14992 158.6
[M+Na]+ 264.13186 164.8
[M-H]- 240.13536 155.5
[M+NH4]+ 259.17646 172.5
[M+K]+ 280.10580 163.1
[M+H-H2O]+ 224.13990 151.8
[M+HCOO]- 286.14084 172.9
[M+CH3COO]- 300.15649 186.6
[M+Na-2H]- 262.11731 163.0
[M]+ 241.14209 159.5
[M]- 241.14319 159.5
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.