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
1
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]+ 353.084206 178.3
[M+Na]+ 375.066148 189.2
[M-H]- 351.069654 183.9
[M+NH4]+ 370.110753 194.4
[M+K]+ 391.040088 183.4
[M+H-H2O]+ 335.074190 171.2
[M+HCOO]- 397.075131 192.7
[M+CH3COO]- 411.090781 189.6
[M+Na-2H]- 373.051596 186.9
[M]+ 352.07638142 185.5
[M]- 352.07747858 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

literature stripe

Patent stripe

patents stripe