CID 251293

2910-85-2

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)CCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H16O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKey
YNYYRDUFMDDJMV-UHFFFAOYSA-N
Compound name
4-(3-methylbutoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

40
Patents

208.10994 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.5
[M+Na]+ 231.09916 152.8
[M-H]- 207.10266 148.7
[M+NH4]+ 226.14376 164.7
[M+K]+ 247.07310 151.3
[M+H-H2O]+ 191.10720 140.6
[M+HCOO]- 253.10814 167.5
[M+CH3COO]- 267.12379 185.8
[M+Na-2H]- 229.08461 149.5
[M]+ 208.10939 148.4
[M]- 208.11049 148.4
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