CID 3508013

N-(3-chloro-2-methylphenyl)cyanothioformamide

Structural Information

Molecular Formula
C9H7ClN2S
SMILES
CC1=C(C=CC=C1Cl)NC(=S)C#N
InChI
InChI=1S/C9H7ClN2S/c1-6-7(10)3-2-4-8(6)12-9(13)5-11/h2-4H,1H3,(H,12,13)
InChIKey
YCQMDDCAGNRHAX-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-1-cyanomethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.00185 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.009126 148.7
[M+Na]+ 232.991068 160.1
[M-H]- 208.994574 153.1
[M+NH4]+ 228.035673 167.2
[M+K]+ 248.965008 154.9
[M+H-H2O]+ 192.999110 137.8
[M+HCOO]- 255.000051 160.5
[M+CH3COO]- 269.015701 198.2
[M+Na-2H]- 230.976516 150.5
[M]+ 210.00130142 146.0
[M]- 210.00239858 146.0
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