CID 62949006

2-chloro-4-(methylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C8H6ClNS
SMILES
CSC1=CC(=C(C=C1)C#N)Cl
InChI
InChI=1S/C8H6ClNS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKey
GYENKVXDBQJXND-UHFFFAOYSA-N
Compound name
2-chloro-4-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

182.99095 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.99823 137.3
[M+Na]+ 205.98017 150.2
[M-H]- 181.98367 142.2
[M+NH4]+ 201.02477 157.5
[M+K]+ 221.95411 145.4
[M+H-H2O]+ 165.98821 127.0
[M+HCOO]- 227.98915 149.6
[M+CH3COO]- 242.00480 191.9
[M+Na-2H]- 203.96562 140.8
[M]+ 182.99040 136.4
[M]- 182.99150 136.4
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