CID 3040947

Brn 0847952

Structural Information

Molecular Formula
C18H21N3O3S
SMILES
CC(C)CCSC1=CC=C(C=C1)C(=O)C(NC(=O)C2=NC=CN=C2)O
InChI
InChI=1S/C18H21N3O3S/c1-12(2)7-10-25-14-5-3-13(4-6-14)16(22)18(24)21-17(23)15-11-19-8-9-20-15/h3-6,8-9,11-12,18,24H,7,10H2,1-2H3,(H,21,23)
InChIKey
SBSZECNGISDGHX-UHFFFAOYSA-N
Compound name
N-[1-hydroxy-2-[4-(3-methylbutylsulfanyl)phenyl]-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.13037 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13765 182.2
[M+Na]+ 382.11959 191.9
[M+NH4]+ 377.16419 187.1
[M+K]+ 398.09353 185.6
[M-H]- 358.12309 183.5
[M+Na-2H]- 380.10504 187.6
[M]+ 359.12982 184.1
[M]- 359.13092 184.1
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.