CID 139037

3-tert-butylbenzoic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(C)(C)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
PWEJHEZAHNQSHP-UHFFFAOYSA-N
Compound name
3-tert-butylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

717
Patents

178.09938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 138.0
[M+Na]+ 201.08860 145.7
[M-H]- 177.09210 140.7
[M+NH4]+ 196.13320 157.9
[M+K]+ 217.06254 143.8
[M+H-H2O]+ 161.09664 133.3
[M+HCOO]- 223.09758 158.6
[M+CH3COO]- 237.11323 179.5
[M+Na-2H]- 199.07405 143.6
[M]+ 178.09883 138.2
[M]- 178.09993 138.2
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