CID 50026

6-sulfooxymethylbenzo(a)pyrene

Structural Information

Molecular Formula
C21H14O4S
SMILES
C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3
InChI
InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)
InChIKey
WPJPSIKNQCJUCP-UHFFFAOYSA-N
Compound name
benzo[b]pyren-6-ylmethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

362.06128 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06856 181.4
[M+Na]+ 385.05050 192.4
[M-H]- 361.05400 186.6
[M+NH4]+ 380.09510 198.1
[M+K]+ 401.02444 186.7
[M+H-H2O]+ 345.05854 173.6
[M+HCOO]- 407.05948 195.0
[M+CH3COO]- 421.07513 192.4
[M+Na-2H]- 383.03595 193.2
[M]+ 362.06073 191.1
[M]- 362.06183 191.1
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.