CID 6439522

Benvitimod

Structural Information

Molecular Formula
C17H18O2
SMILES
CC(C)C1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+
InChIKey
ZISJNXNHJRQYJO-CMDGGOBGSA-N
Compound name
5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

91
References

920
Patents

254.13068 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13796 160.5
[M+Na]+ 277.11990 174.8
[M+NH4]+ 272.16450 168.5
[M+K]+ 293.09384 167.2
[M-H]- 253.12340 164.3
[M+Na-2H]- 275.10535 168.3
[M]+ 254.13013 163.7
[M]- 254.13123 163.7
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