CID 393140

Nsc694553

Structural Information

Molecular Formula
C20H21BrN2O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)CCCCBr
InChI
InChI=1S/C20H21BrN2O5S2/c1-14(24)23-30(27,28)16-11-9-15(10-12-16)22-20(26)17-6-2-3-7-18(17)29-19(25)8-4-5-13-21/h2-3,6-7,9-12H,4-5,8,13H2,1H3,(H,22,26)(H,23,24)
InChIKey
DHBARGAAFWXYDK-UHFFFAOYSA-N
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 5-bromopentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.0075 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.01478 192.2
[M+Na]+ 534.99672 198.5
[M-H]- 511.00022 199.2
[M+NH4]+ 530.04132 201.9
[M+K]+ 550.97066 184.1
[M+H-H2O]+ 495.00476 188.9
[M+HCOO]- 557.00570 201.0
[M+CH3COO]- 571.02135 234.0
[M+Na-2H]- 532.98217 194.7
[M]+ 512.00695 214.0
[M]- 512.00805 214.0
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.