CID 3018442

73486-91-6

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2NC(=O)C
InChI
InChI=1S/C18H25NO3/c1-12-9-14(11-18(3,4)10-12)22-17(21)15-7-5-6-8-16(15)19-13(2)20/h5-8,12,14H,9-11H2,1-4H3,(H,19,20)
InChIKey
ZHKXQINATDRSHN-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-acetamidobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

303.18344 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.190716 172.2
[M+Na]+ 326.172658 176.9
[M-H]- 302.176164 178.3
[M+NH4]+ 321.217263 188.9
[M+K]+ 342.146598 174.8
[M+H-H2O]+ 286.180700 165.3
[M+HCOO]- 348.181641 191.0
[M+CH3COO]- 362.197291 208.0
[M+Na-2H]- 324.158106 172.5
[M]+ 303.18289142 170.8
[M]- 303.18398858 170.8
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