CID 362165

Nsc625743

Structural Information

Molecular Formula
C18H23ClO4
SMILES
CC(C)(C)OC1=C(C(C1=O)(C2=CC=C(C=C2)Cl)O)OC(C)(C)C
InChI
InChI=1S/C18H23ClO4/c1-16(2,3)22-13-14(20)18(21,15(13)23-17(4,5)6)11-7-9-12(19)10-8-11/h7-10,21H,1-6H3
InChIKey
DRQRSQXUHGJHSH-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.12848 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13576 174.0
[M+Na]+ 361.11770 182.5
[M-H]- 337.12120 180.1
[M+NH4]+ 356.16230 184.5
[M+K]+ 377.09164 181.7
[M+H-H2O]+ 321.12574 165.2
[M+HCOO]- 383.12668 187.3
[M+CH3COO]- 397.14233 211.0
[M+Na-2H]- 359.10315 178.0
[M]+ 338.12793 190.0
[M]- 338.12903 190.0
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

No patent data available for this compound.