CID 5495618

Schembl12051323

Structural Information

Molecular Formula
C15H20N2O4S
SMILES
C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)OCC(C)C
InChI
InChI=1S/C15H20N2O4S/c1-9(2)8-21-15(20)22-12-7-5-4-6-11(12)14(19)17-10(3)13(16)18/h4-7,9-10H,8H2,1-3H3,(H2,16,18)(H,17,19)/t10-/m1/s1
InChIKey
RJJUAMAIEISIHM-SNVBAGLBSA-N
Compound name
2-methylpropyl [2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.11438 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12166 177.1
[M+Na]+ 347.10360 180.0
[M-H]- 323.10710 179.3
[M+NH4]+ 342.14820 190.1
[M+K]+ 363.07754 178.2
[M+H-H2O]+ 307.11164 169.3
[M+HCOO]- 369.11258 191.7
[M+CH3COO]- 383.12823 211.8
[M+Na-2H]- 345.08905 172.9
[M]+ 324.11383 179.2
[M]- 324.11493 179.2
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

patents stripe