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

8
Patents

245.95021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.957486 158.4
[M+Na]+ 268.939428 169.5
[M-H]- 244.942934 162.8
[M+NH4]+ 263.984033 174.4
[M+K]+ 284.913368 162.2
[M+H-H2O]+ 228.947470 151.6
[M+HCOO]- 290.948411 170.7
[M+CH3COO]- 304.964061 192.4
[M+Na-2H]- 266.924876 163.3
[M]+ 245.94966142 155.9
[M]- 245.95075858 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