CID 504508

Schembl12051347

Structural Information

Molecular Formula
C13H15BrN2O4S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)OCCBr
InChI
InChI=1S/C13H15BrN2O4S/c1-8(11(15)17)16-12(18)9-4-2-3-5-10(9)21-13(19)20-7-6-14/h2-5,8H,6-7H2,1H3,(H2,15,17)(H,16,18)/t8-/m0/s1
InChIKey
BIYLKFHAWPLKTL-QMMMGPOBSA-N
Compound name
2-bromoethyl [2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

373.9936 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.00088 169.0
[M+Na]+ 396.98282 176.1
[M-H]- 372.98632 173.8
[M+NH4]+ 392.02742 183.9
[M+K]+ 412.95676 164.3
[M+H-H2O]+ 356.99086 166.3
[M+HCOO]- 418.99180 183.1
[M+CH3COO]- 433.00745 213.1
[M+Na-2H]- 394.96827 168.9
[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.