CID 272144

Nsc116385

Structural Information

Molecular Formula
C19H12N2O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]
InChI
InChI=1S/C19H12N2O7S/c1-11-5-7-14(8-6-11)29(26,27)28-20-18(22)15-4-2-3-12-9-13(21(24)25)10-16(17(12)15)19(20)23/h2-10H,1H3
InChIKey
UNVINAWGNYGOQK-UHFFFAOYSA-N
Compound name
(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.03653 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04381 190.5
[M+Na]+ 435.02575 197.5
[M-H]- 411.02925 197.0
[M+NH4]+ 430.07035 200.5
[M+K]+ 450.99969 189.5
[M+H-H2O]+ 395.03379 185.8
[M+HCOO]- 457.03473 203.7
[M+CH3COO]- 471.05038 217.2
[M+Na-2H]- 433.01120 199.1
[M]+ 412.03598 194.4
[M]- 412.03708 194.4
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

patents stripe