CID 75703

2553-08-4

Structural Information

Molecular Formula
C21H26O3
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
InChI
InChI=1S/C21H26O3/c1-20(2,3)14-21(4,5)15-10-12-16(13-11-15)24-19(23)17-8-6-7-9-18(17)22/h6-13,22H,14H2,1-5H3
InChIKey
IIHJDDQNGRKRIC-UHFFFAOYSA-N
Compound name
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

995
Patents

326.1882 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 179.4
[M+Na]+ 349.17742 185.2
[M-H]- 325.18092 184.7
[M+NH4]+ 344.22202 193.0
[M+K]+ 365.15136 181.8
[M+H-H2O]+ 309.18546 172.4
[M+HCOO]- 371.18640 196.6
[M+CH3COO]- 385.20205 208.4
[M+Na-2H]- 347.16287 182.6
[M]+ 326.18765 181.8
[M]- 326.18875 181.8
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