CID 4602893

126565-42-2

Structural Information

Molecular Formula
C15H12ClNO4S
SMILES
COC1=C(C=C(C=C1)N2CC3=CC=CC=C3C2=O)S(=O)(=O)Cl
InChI
InChI=1S/C15H12ClNO4S/c1-21-13-7-6-11(8-14(13)22(16,19)20)17-9-10-4-2-3-5-12(10)15(17)18/h2-8H,9H2,1H3
InChIKey
ABWFLHUIHQOEBX-UHFFFAOYSA-N
Compound name
2-methoxy-5-(3-oxo-1H-isoindol-2-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.01755 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.02483 174.1
[M+Na]+ 360.00677 185.8
[M-H]- 336.01027 181.7
[M+NH4]+ 355.05137 191.1
[M+K]+ 375.98071 180.4
[M+H-H2O]+ 320.01481 168.5
[M+HCOO]- 382.01575 186.3
[M+CH3COO]- 396.03140 203.9
[M+Na-2H]- 357.99222 176.4
[M]+ 337.01700 181.5
[M]- 337.01810 181.5
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.