CID 81182388

1541378-81-7

Structural Information

Molecular Formula
C9H12ClNO3S
SMILES
COCCS(=O)(=O)C1=C(C=C(C=C1)N)Cl
InChI
InChI=1S/C9H12ClNO3S/c1-14-4-5-15(12,13)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKey
NPSWTJONTYZAFK-UHFFFAOYSA-N
Compound name
3-chloro-4-(2-methoxyethylsulfonyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.02264 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.029916 149.7
[M+Na]+ 272.011858 159.3
[M-H]- 248.015364 153.6
[M+NH4]+ 267.056463 168.2
[M+K]+ 287.985798 154.7
[M+H-H2O]+ 232.019900 145.0
[M+HCOO]- 294.020841 164.2
[M+CH3COO]- 308.036491 190.3
[M+Na-2H]- 269.997306 153.0
[M]+ 249.02209142 154.9
[M]- 249.02318858 154.9
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.