CID 117235

25435-53-4

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1=CCC(C1(C)C)CC(=O)O
InChI
InChI=1S/C10H16O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H,11,12)
InChIKey
RKLDHGIEBMSKAK-UHFFFAOYSA-N
Compound name
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

168.11504 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 136.0
[M+Na]+ 191.104258 144.3
[M-H]- 167.107764 138.8
[M+NH4]+ 186.148863 160.1
[M+K]+ 207.078198 142.6
[M+H-H2O]+ 151.112300 132.5
[M+HCOO]- 213.113241 157.7
[M+CH3COO]- 227.128891 178.0
[M+Na-2H]- 189.089706 138.8
[M]+ 168.11449142 136.3
[M]- 168.11558858 136.3
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

patents stripe