CID 371213

Nsc645262

Structural Information

Molecular Formula
C25H19NO5S
SMILES
COC1=C(C=C2C3=C(C4=C(C=CC(=C4)OS(=O)(=O)C5=CC=CC=C5)C=C3)N=CC2=C1)OC
InChI
InChI=1S/C25H19NO5S/c1-29-23-12-17-15-26-25-20(21(17)14-24(23)30-2)11-9-16-8-10-18(13-22(16)25)31-32(27,28)19-6-4-3-5-7-19/h3-15H,1-2H3
InChIKey
DQEQPILHUXNGIF-UHFFFAOYSA-N
Compound name
(8,9-dimethoxybenzo[c]phenanthridin-3-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0984 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10568 205.7
[M+Na]+ 468.08762 216.1
[M-H]- 444.09112 214.0
[M+NH4]+ 463.13222 216.4
[M+K]+ 484.06156 210.7
[M+H-H2O]+ 428.09566 195.0
[M+HCOO]- 490.09660 219.6
[M+CH3COO]- 504.11225 215.2
[M+Na-2H]- 466.07307 213.8
[M]+ 445.09785 215.1
[M]- 445.09895 215.1
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.