CID 55279021

4-(1-cyanocyclopropyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C10H8ClNO2S
SMILES
C1CC1(C#N)C2=CC=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C10H8ClNO2S/c11-15(13,14)9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-6H2
InChIKey
NRKKLJXDCGDPOC-UHFFFAOYSA-N
Compound name
4-(1-cyanocyclopropyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

240.99643 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00371 150.1
[M+Na]+ 263.98565 167.8
[M-H]- 239.98915 159.7
[M+NH4]+ 259.03025 166.5
[M+K]+ 279.95959 159.9
[M+H-H2O]+ 223.99369 142.4
[M+HCOO]- 285.99463 163.3
[M+CH3COO]- 300.01028 199.4
[M+Na-2H]- 261.97110 157.0
[M]+ 240.99588 153.4
[M]- 240.99698 153.4
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