CID 54611

7-hydroxymethyl-12-methylbenz[a]anthracene sulfate

Structural Information

Molecular Formula
C20H16O4S
SMILES
CC1=C2C(=C(C3=CC=CC=C13)COS(=O)(=O)O)C=CC4=CC=CC=C42
InChI
InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)
InChIKey
WYUDBEMLROEPHR-UHFFFAOYSA-N
Compound name
(12-methylbenzo[a]anthracen-7-yl)methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2
Patents

352.07693 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08421 178.3
[M+Na]+ 375.06615 189.2
[M-H]- 351.06965 183.9
[M+NH4]+ 370.11075 194.4
[M+K]+ 391.04009 183.4
[M+H-H2O]+ 335.07419 171.2
[M+HCOO]- 397.07513 192.7
[M+CH3COO]- 411.09078 189.6
[M+Na-2H]- 373.05160 186.9
[M]+ 352.07638 185.5
[M]- 352.07748 185.5
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.