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]+ 339.068556 173.8
[M+Na]+ 361.050498 185.1
[M-H]- 337.054004 179.6
[M+NH4]+ 356.095103 190.5
[M+K]+ 377.024438 179.6
[M+H-H2O]+ 321.058540 166.9
[M+HCOO]- 383.059481 188.5
[M+CH3COO]- 397.075131 185.5
[M+Na-2H]- 359.035946 182.9
[M]+ 338.06073142 180.7
[M]- 338.06182858 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.