CID 71521286

1421338-17-1

Structural Information

Molecular Formula
C14H10ClN3O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C(=CN=C32)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H10ClN3O4S/c1-9-2-4-10(5-3-9)23(21,22)17-7-6-11-13(15)12(18(19)20)8-16-14(11)17/h2-8H,1H3
InChIKey
IUEDKJPOBOGQPE-UHFFFAOYSA-N
Compound name
4-chloro-1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

351.00806 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01534 176.6
[M+Na]+ 373.99728 187.7
[M-H]- 350.00078 183.4
[M+NH4]+ 369.04188 190.4
[M+K]+ 389.97122 177.9
[M+H-H2O]+ 334.00532 174.2
[M+HCOO]- 396.00626 190.5
[M+CH3COO]- 410.02191 200.8
[M+Na-2H]- 371.98273 183.3
[M]+ 351.00751 182.3
[M]- 351.00861 182.3
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