CID 18469720

Bisphenol a monofumarate

Structural Information

Molecular Formula
C19H18O5
SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC(=O)/C=C/C(=O)O
InChI
InChI=1S/C19H18O5/c1-19(2,13-3-7-15(20)8-4-13)14-5-9-16(10-6-14)24-18(23)12-11-17(21)22/h3-12,20H,1-2H3,(H,21,22)/b12-11+
InChIKey
YGVINVPNQKMIAI-VAWYXSNFSA-N
Compound name
(E)-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

326.11542 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 175.0
[M+Na]+ 349.10464 180.7
[M-H]- 325.10814 179.0
[M+NH4]+ 344.14924 187.2
[M+K]+ 365.07858 177.0
[M+H-H2O]+ 309.11268 167.8
[M+HCOO]- 371.11362 192.7
[M+CH3COO]- 385.12927 203.2
[M+Na-2H]- 347.09009 176.8
[M]+ 326.11487 176.1
[M]- 326.11597 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe