CID 28401591

3-chloro-4-[(4-methoxyphenyl)sulfanyl]aniline

Structural Information

Molecular Formula
C13H12ClNOS
SMILES
COC1=CC=C(C=C1)SC2=C(C=C(C=C2)N)Cl
InChI
InChI=1S/C13H12ClNOS/c1-16-10-3-5-11(6-4-10)17-13-7-2-9(15)8-12(13)14/h2-8H,15H2,1H3
InChIKey
CZKIDNZYRALHKV-UHFFFAOYSA-N
Compound name
3-chloro-4-(4-methoxyphenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0328 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.040076 155.1
[M+Na]+ 288.022018 165.0
[M-H]- 264.025524 162.1
[M+NH4]+ 283.066623 173.1
[M+K]+ 303.995958 158.8
[M+H-H2O]+ 248.030060 149.1
[M+HCOO]- 310.031001 170.7
[M+CH3COO]- 324.046651 196.1
[M+Na-2H]- 286.007466 157.6
[M]+ 265.03225142 159.1
[M]- 265.03334858 159.1
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.