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]+ 250.02992 149.7
[M+Na]+ 272.01186 159.3
[M-H]- 248.01536 153.6
[M+NH4]+ 267.05646 168.2
[M+K]+ 287.98580 154.7
[M+H-H2O]+ 232.01990 145.0
[M+HCOO]- 294.02084 164.2
[M+CH3COO]- 308.03649 190.3
[M+Na-2H]- 269.99731 153.0
[M]+ 249.02209 154.9
[M]- 249.02319 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.