CID 4454576

4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C16H15Cl2NO4S
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C16H15Cl2NO4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKey
ISEOIHWYBXTSTC-UHFFFAOYSA-N
Compound name
4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

387.0099 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01718 181.9
[M+Na]+ 409.99912 190.8
[M-H]- 386.00262 188.8
[M+NH4]+ 405.04372 195.3
[M+K]+ 425.97306 184.5
[M+H-H2O]+ 370.00716 176.3
[M+HCOO]- 432.00810 190.8
[M+CH3COO]- 446.02375 214.4
[M+Na-2H]- 407.98457 183.6
[M]+ 387.00935 190.1
[M]- 387.01045 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe