CID 154700151

Ns00117860

Structural Information

Molecular Formula
C19H14O4S
SMILES
CC1=C2C(=C(C3=CC=CC=C13)OS(=O)(=O)O)C=CC4=CC=CC=C42
InChI
InChI=1S/C19H14O4S/c1-12-14-7-4-5-9-16(14)19(23-24(20,21)22)17-11-10-13-6-2-3-8-15(13)18(12)17/h2-11H,1H3,(H,20,21,22)
InChIKey
ZRZLRDIJEUDWRA-UHFFFAOYSA-N
Compound name
(12-methylbenzo[a]anthracen-7-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.06128 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06856 173.8
[M+Na]+ 361.05050 185.1
[M-H]- 337.05400 179.6
[M+NH4]+ 356.09510 190.5
[M+K]+ 377.02444 179.6
[M+H-H2O]+ 321.05854 166.9
[M+HCOO]- 383.05948 188.5
[M+CH3COO]- 397.07513 185.5
[M+Na-2H]- 359.03595 182.9
[M]+ 338.06073 180.7
[M]- 338.06183 180.7
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

No patent data available for this compound.