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 183.6
[M+Na]+ 382.11959 187.2
[M-H]- 358.12309 185.6
[M+NH4]+ 377.16419 192.3
[M+K]+ 398.09353 182.8
[M+H-H2O]+ 342.12763 174.3
[M+HCOO]- 404.12857 195.4
[M+CH3COO]- 418.14422 213.9
[M+Na-2H]- 380.10504 182.5
[M]+ 359.12982 185.5
[M]- 359.13092 185.5
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.