CID 5495621

Schembl13869269

Structural Information

Molecular Formula
C14H17N3O2S
SMILES
C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC2=NCCC2
InChI
InChI=1S/C14H17N3O2S/c1-9(13(15)18)17-14(19)10-5-2-3-6-11(10)20-12-7-4-8-16-12/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,18)(H,17,19)/t9-/m1/s1
InChIKey
CQNUETJVMMLVAK-SECBINFHSA-N
Compound name
N-[(2R)-1-amino-1-oxopropan-2-yl]-2-(3,4-dihydro-2H-pyrrol-5-ylsulfanyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

291.10416 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11144 167.8
[M+Na]+ 314.09338 172.5
[M-H]- 290.09688 172.6
[M+NH4]+ 309.13798 183.0
[M+K]+ 330.06732 169.0
[M+H-H2O]+ 274.10142 159.9
[M+HCOO]- 336.10236 184.3
[M+CH3COO]- 350.11801 202.8
[M+Na-2H]- 312.07883 165.8
[M]+ 291.10361 166.6
[M]- 291.10471 166.6
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