CID 29949835

Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate)

Structural Information

Molecular Formula
C23H29NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C3=NC(CO3)(C)C
InChI
InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3
InChIKey
BGUOPDZOVDIWLE-UHFFFAOYSA-N
Compound name
2-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

415.18173 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.189006 199.7
[M+Na]+ 438.170948 207.4
[M-H]- 414.174454 209.2
[M+NH4]+ 433.215553 211.9
[M+K]+ 454.144888 204.5
[M+H-H2O]+ 398.178990 192.3
[M+HCOO]- 460.179931 213.0
[M+CH3COO]- 474.195581 221.8
[M+Na-2H]- 436.156396 202.0
[M]+ 415.18118142 206.9
[M]- 415.18227858 206.9
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