CID 2404974

2-chloro-n-[4-(cyanosulfanyl)-2-fluorophenyl]acetamide

Structural Information

Molecular Formula
C9H6ClFN2OS
SMILES
C1=CC(=C(C=C1SC#N)F)NC(=O)CCl
InChI
InChI=1S/C9H6ClFN2OS/c10-4-9(14)13-8-2-1-6(15-5-12)3-7(8)11/h1-3H,4H2,(H,13,14)
InChIKey
KCXMHBXYHRPGNL-UHFFFAOYSA-N
Compound name
[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.98734 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99462 150.7
[M+Na]+ 266.97656 161.9
[M-H]- 242.98006 153.7
[M+NH4]+ 262.02116 167.8
[M+K]+ 282.95050 156.9
[M+H-H2O]+ 226.98460 138.7
[M+HCOO]- 288.98554 161.9
[M+CH3COO]- 303.00119 202.4
[M+Na-2H]- 264.96201 152.4
[M]+ 243.98679 148.3
[M]- 243.98789 148.3
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

No patent data available for this compound.