CID 403781

Nsc719254

Structural Information

Molecular Formula
C13H15BrN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)OCCBr
InChI
InChI=1S/C13H15BrN2O4S/c14-6-8-20-13(19)21-10-4-2-1-3-9(10)12(18)16-7-5-11(15)17/h1-4H,5-8H2,(H2,15,17)(H,16,18)
InChIKey
ZUSJHEKEDYQZSV-UHFFFAOYSA-N
Compound name
2-bromoethyl [2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

373.9936 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.00088 168.4
[M+Na]+ 396.98282 175.8
[M-H]- 372.98632 173.1
[M+NH4]+ 392.02742 183.4
[M+K]+ 412.95676 163.4
[M+H-H2O]+ 356.99086 165.5
[M+HCOO]- 418.99180 183.5
[M+CH3COO]- 433.00745 212.3
[M+Na-2H]- 394.96827 169.3
[M]+ 373.99305 189.1
[M]- 373.99415 189.1
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.