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

literature stripe

Patent stripe

patents stripe