CID 58394774

1245649-52-8

Structural Information

Molecular Formula
C13H8ClN3O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C(=CN=C32)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClN3O4S/c14-12-10-6-7-16(13(10)15-8-11(12)17(18)19)22(20,21)9-4-2-1-3-5-9/h1-8H
InChIKey
VDNRYINHXTYMIT-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-4-chloro-5-nitropyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

336.9924 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.99968 171.9
[M+Na]+ 359.98162 182.6
[M-H]- 335.98512 178.5
[M+NH4]+ 355.02622 186.0
[M+K]+ 375.95556 173.0
[M+H-H2O]+ 319.98966 169.4
[M+HCOO]- 381.99060 186.2
[M+CH3COO]- 396.00625 196.7
[M+Na-2H]- 357.96707 179.6
[M]+ 336.99185 176.8
[M]- 336.99295 176.8
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

patents stripe