CID 11958990

2,6-diisopropylbenzoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15/h5-9H,1-4H3,(H,14,15)
InChIKey
AGBGSHYCQQNNEH-UHFFFAOYSA-N
Compound name
2,6-di(propan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

206.13068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 146.6
[M+Na]+ 229.11990 153.3
[M-H]- 205.12340 149.1
[M+NH4]+ 224.16450 165.2
[M+K]+ 245.09384 151.5
[M+H-H2O]+ 189.12794 141.2
[M+HCOO]- 251.12888 166.0
[M+CH3COO]- 265.14453 188.9
[M+Na-2H]- 227.10535 147.2
[M]+ 206.13013 147.2
[M]- 206.13123 147.2
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