CID 3040885

Brn 0853052

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
C1CCC(CC1)SC2=CC=C(C=C2)C(=O)C(NC(=O)C3=NC=CN=C3)O
InChI
InChI=1S/C19H21N3O3S/c23-17(19(25)22-18(24)16-12-20-10-11-21-16)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h6-12,14,19,25H,1-5H2,(H,22,24)
InChIKey
OVTPCQSTULKQCD-UHFFFAOYSA-N
Compound name
N-[2-(4-cyclohexylsulfanylphenyl)-1-hydroxy-2-oxoethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.13037 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 184.2
[M+Na]+ 394.11959 186.0
[M-H]- 370.12309 188.3
[M+NH4]+ 389.16419 191.7
[M+K]+ 410.09353 181.0
[M+H-H2O]+ 354.12763 174.1
[M+HCOO]- 416.12857 193.9
[M+CH3COO]- 430.14422 213.3
[M+Na-2H]- 392.10504 183.8
[M]+ 371.12982 180.3
[M]- 371.13092 180.3
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.