CID 403780

Nsc719253

Structural Information

Molecular Formula
C12H13BrN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N)SC(=O)OCCBr
InChI
InChI=1S/C12H13BrN2O4S/c13-5-6-19-12(18)20-9-4-2-1-3-8(9)11(17)15-7-10(14)16/h1-4H,5-7H2,(H2,14,16)(H,15,17)
InChIKey
ABCWRAGCBQQIAS-UHFFFAOYSA-N
Compound name
2-bromoethyl [2-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

359.97794 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.98522 164.0
[M+Na]+ 382.96716 171.9
[M-H]- 358.97066 168.9
[M+NH4]+ 378.01176 179.6
[M+K]+ 398.94110 159.7
[M+H-H2O]+ 342.97520 161.4
[M+HCOO]- 404.97614 179.4
[M+CH3COO]- 418.99179 209.5
[M+Na-2H]- 380.95261 165.5
[M]+ 359.97739 184.4
[M]- 359.97849 184.4
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

No patent data available for this compound.