CID 364535

Nsc630957

Structural Information

Molecular Formula
C16H13N3O7S
SMILES
CN(C)C1=CC2=C(C=C1)C(=O)N(C2=O)OS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O7S/c1-17(2)11-5-8-13-14(9-11)16(21)18(15(13)20)26-27(24,25)12-6-3-10(4-7-12)19(22)23/h3-9H,1-2H3
InChIKey
ZARHGZTZPVHGBZ-UHFFFAOYSA-N
Compound name
[5-(dimethylamino)-1,3-dioxoisoindol-2-yl] 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.04742 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.05470 184.5
[M+Na]+ 414.03664 191.5
[M-H]- 390.04014 193.0
[M+NH4]+ 409.08124 196.6
[M+K]+ 430.01058 185.2
[M+H-H2O]+ 374.04468 181.4
[M+HCOO]- 436.04562 202.9
[M+CH3COO]- 450.06127 215.1
[M+Na-2H]- 412.02209 190.4
[M]+ 391.04687 189.1
[M]- 391.04797 189.1
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.