CID 23109838

1-{[4-(chloromethyl)phenyl]sulfanyl}-n,n-dimethylformamide

Structural Information

Molecular Formula
C10H12ClNOS
SMILES
CN(C)C(=O)SC1=CC=C(C=C1)CCl
InChI
InChI=1S/C10H12ClNOS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,7H2,1-2H3
InChIKey
VUDFIGWPCWSQHA-UHFFFAOYSA-N
Compound name
S-[4-(chloromethyl)phenyl] N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

229.0328 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04008 147.2
[M+Na]+ 252.02202 155.3
[M-H]- 228.02552 152.6
[M+NH4]+ 247.06662 167.3
[M+K]+ 267.99596 151.9
[M+H-H2O]+ 212.03006 141.9
[M+HCOO]- 274.03100 162.4
[M+CH3COO]- 288.04665 192.0
[M+Na-2H]- 250.00747 149.0
[M]+ 229.03225 152.4
[M]- 229.03335 152.4
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