CID 96679

1,1-diphenylbutane-1,4-diol

Structural Information

Molecular Formula
C16H18O2
SMILES
C1=CC=C(C=C1)C(CCCO)(C2=CC=CC=C2)O
InChI
InChI=1S/C16H18O2/c17-13-7-12-16(18,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,17-18H,7,12-13H2
InChIKey
FMSXBGXFTZSEAU-UHFFFAOYSA-N
Compound name
1,1-diphenylbutane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

242.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.13796 156.6
[M+Na]+ 265.11990 161.8
[M-H]- 241.12340 160.0
[M+NH4]+ 260.16450 172.2
[M+K]+ 281.09384 157.2
[M+H-H2O]+ 225.12794 149.8
[M+HCOO]- 287.12888 176.1
[M+CH3COO]- 301.14453 187.4
[M+Na-2H]- 263.10535 163.3
[M]+ 242.13013 155.0
[M]- 242.13123 155.0
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