CID 4393687

4-(n-phthalimidinyl)benzenesulfonyl chloride

Structural Information

Molecular Formula
C14H10ClNO3S
SMILES
C1C2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)S(=O)(=O)Cl
InChI
InChI=1S/C14H10ClNO3S/c15-20(18,19)12-7-5-11(6-8-12)16-9-10-3-1-2-4-13(10)14(16)17/h1-8H,9H2
InChIKey
PKWBLDDSBFCSPX-UHFFFAOYSA-N
Compound name
4-(3-oxo-1H-isoindol-2-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

307.007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.01428 167.0
[M+Na]+ 329.99622 178.7
[M-H]- 305.99972 174.5
[M+NH4]+ 325.04082 185.1
[M+K]+ 345.97016 172.8
[M+H-H2O]+ 290.00426 161.4
[M+HCOO]- 352.00520 179.4
[M+CH3COO]- 366.02085 197.6
[M+Na-2H]- 327.98167 170.1
[M]+ 307.00645 172.3
[M]- 307.00755 172.3
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