CID 4088011

S-(4-chlorophenyl) n-(4-chloro-2-methylphenyl)thiocarbamate

Structural Information

Molecular Formula
C14H11Cl2NOS
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H11Cl2NOS/c1-9-8-11(16)4-7-13(9)17-14(18)19-12-5-2-10(15)3-6-12/h2-8H,1H3,(H,17,18)
InChIKey
KVAMLLUKWPLORR-UHFFFAOYSA-N
Compound name
S-(4-chlorophenyl) N-(4-chloro-2-methylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.99384 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.00112 164.3
[M+Na]+ 333.98306 174.1
[M-H]- 309.98656 171.1
[M+NH4]+ 329.02766 181.1
[M+K]+ 349.95700 166.8
[M+H-H2O]+ 293.99110 159.2
[M+HCOO]- 355.99204 174.3
[M+CH3COO]- 370.00769 202.8
[M+Na-2H]- 331.96851 165.5
[M]+ 310.99329 169.4
[M]- 310.99439 169.4
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

No patent data available for this compound.