CID 501110

62382-08-5

Structural Information

Molecular Formula
C12H10BrNO3S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC(=CC=C2)Br)[O-]
InChI
InChI=1S/C12H10BrNO3S/c13-11-5-3-4-10(8-11)9-18(16,17)12-6-1-2-7-14(12)15/h1-8H,9H2
InChIKey
WRCTXXTYWOQCAV-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

326.95648 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.96376 155.3
[M+Na]+ 349.94570 167.5
[M-H]- 325.94920 162.9
[M+NH4]+ 344.99030 171.7
[M+K]+ 365.91964 150.5
[M+H-H2O]+ 309.95374 159.3
[M+HCOO]- 371.95468 170.6
[M+CH3COO]- 385.97033 189.6
[M+Na-2H]- 347.93115 164.2
[M]+ 326.95593 174.6
[M]- 326.95703 174.6
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.