CID 504504

Chembl166304

Structural Information

Molecular Formula
C13H16BrN3O3S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NCCBr
InChI
InChI=1S/C13H16BrN3O3S/c1-8(11(15)18)17-12(19)9-4-2-3-5-10(9)21-13(20)16-7-6-14/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,20)(H,17,19)/t8-/m0/s1
InChIKey
KYSQEIRJVKRBPT-QMMMGPOBSA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(2-bromoethyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

373.00958 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.01686 169.4
[M+Na]+ 395.99880 175.6
[M-H]- 372.00230 173.9
[M+NH4]+ 391.04340 183.8
[M+K]+ 411.97274 163.0
[M+H-H2O]+ 356.00684 165.8
[M+HCOO]- 418.00778 184.0
[M+CH3COO]- 432.02343 216.1
[M+Na-2H]- 393.98425 169.5
[M]+ 373.00903 187.2
[M]- 373.01013 187.2
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

patents stripe