CID 767903

300383-13-5

Structural Information

Molecular Formula
C11H12BrNO5S
SMILES
C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C11H12BrNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
RMFTWSQXRNWNMA-UHFFFAOYSA-N
Compound name
4-bromo-3-morpholin-4-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

348.96198 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.96926 157.6
[M+Na]+ 371.95120 167.3
[M-H]- 347.95470 164.6
[M+NH4]+ 366.99580 171.6
[M+K]+ 387.92514 157.2
[M+H-H2O]+ 331.95924 157.3
[M+HCOO]- 393.96018 167.5
[M+CH3COO]- 407.97583 199.2
[M+Na-2H]- 369.93665 162.6
[M]+ 348.96143 176.4
[M]- 348.96253 176.4
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

patents stripe