CID 475638

81453-99-8

Structural Information

Molecular Formula
C17H13NO3S
SMILES
C1=CC=C(C=C1)C(=O)C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H13NO3S/c19-17(14-7-3-1-4-8-14)15-11-12-18(13-15)22(20,21)16-9-5-2-6-10-16/h1-13H
InChIKey
OBDINRKZIIQNMR-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)pyrrol-3-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0616 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06888 171.4
[M+Na]+ 334.05082 180.2
[M-H]- 310.05432 180.7
[M+NH4]+ 329.09542 186.5
[M+K]+ 350.02476 175.2
[M+H-H2O]+ 294.05886 163.6
[M+HCOO]- 356.05980 189.4
[M+CH3COO]- 370.07545 199.3
[M+Na-2H]- 332.03627 173.8
[M]+ 311.06105 174.1
[M]- 311.06215 174.1
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

No patent data available for this compound.