CID 132354091

2138042-45-0

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1(CCO1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12O3/c1-11(6-7-14-11)9-4-2-8(3-5-9)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
DWOWITIOSKALHB-UHFFFAOYSA-N
Compound name
4-(2-methyloxetan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 137.4
[M+Na]+ 215.06786 143.6
[M-H]- 191.07136 143.7
[M+NH4]+ 210.11246 150.4
[M+K]+ 231.04180 146.2
[M+H-H2O]+ 175.07590 127.3
[M+HCOO]- 237.07684 157.1
[M+CH3COO]- 251.09249 183.1
[M+Na-2H]- 213.05331 144.0
[M]+ 192.07809 146.3
[M]- 192.07919 146.3
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.