CID 43363633

2-cyano-4-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H3ClN2O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C#N)S(=O)(=O)Cl
InChI
InChI=1S/C7H3ClN2O4S/c8-15(13,14)7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey
NAWVUPGDAJHBOX-UHFFFAOYSA-N
Compound name
2-cyano-4-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

245.95021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.95749 158.4
[M+Na]+ 268.93943 169.5
[M-H]- 244.94293 162.8
[M+NH4]+ 263.98403 174.4
[M+K]+ 284.91337 162.2
[M+H-H2O]+ 228.94747 151.6
[M+HCOO]- 290.94841 170.7
[M+CH3COO]- 304.96406 192.4
[M+Na-2H]- 266.92488 163.3
[M]+ 245.94966 155.9
[M]- 245.95076 155.9
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