CID 3693397

107623-18-7

Structural Information

Molecular Formula
C13H11Cl2NS
SMILES
C1=CC(=CC=C1NCSC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H11Cl2NS/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKey
PWAVJNVCQNVRPT-UHFFFAOYSA-N
Compound name
4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.99893 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.00621 157.0
[M+Na]+ 305.98815 166.4
[M-H]- 281.99165 163.4
[M+NH4]+ 301.03275 174.7
[M+K]+ 321.96209 158.9
[M+H-H2O]+ 265.99619 151.7
[M+HCOO]- 327.99713 167.9
[M+CH3COO]- 342.01278 169.1
[M+Na-2H]- 303.97360 160.4
[M]+ 282.99838 161.3
[M]- 282.99948 161.3
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.