CID 19570

3754-72-1

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=C(C=C(C=C1)C(C)C)C(=O)O
InChI
InChI=1S/C11H14O2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
QCTZFEMYDOAQLE-UHFFFAOYSA-N
Compound name
2-methyl-5-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

178.09938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 137.5
[M+Na]+ 201.088598 145.3
[M-H]- 177.092104 140.3
[M+NH4]+ 196.133203 157.4
[M+K]+ 217.062538 143.5
[M+H-H2O]+ 161.096640 132.4
[M+HCOO]- 223.097581 158.6
[M+CH3COO]- 237.113231 181.9
[M+Na-2H]- 199.074046 140.4
[M]+ 178.09883142 138.0
[M]- 178.09992858 138.0
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

patents stripe