CID 1125790

Pyrabactin

Structural Information

Molecular Formula
C16H13BrN2O2S
SMILES
C1=CC=C2C(=C1)C(=CC=C2Br)S(=O)(=O)NCC3=CC=CC=N3
InChI
InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
InChIKey
GJSDYQXOSHKOGX-UHFFFAOYSA-N
Compound name
4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

383
Patents

375.9881 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99538 167.5
[M+Na]+ 398.97732 179.3
[M-H]- 374.98082 176.3
[M+NH4]+ 394.02192 183.3
[M+K]+ 414.95126 165.9
[M+H-H2O]+ 358.98536 166.2
[M+HCOO]- 420.98630 182.9
[M+CH3COO]- 435.00195 180.6
[M+Na-2H]- 396.96277 176.6
[M]+ 375.98755 188.4
[M]- 375.98865 188.4
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