CID 9554240

Brn 0934405

Structural Information

Molecular Formula
C19H21N3O2S
SMILES
CC(C)CCSC1=CC=C(C=C1)C(=O)/C=N/NC(=O)C2=CC=NC=C2
InChI
InChI=1S/C19H21N3O2S/c1-14(2)9-12-25-17-5-3-15(4-6-17)18(23)13-21-22-19(24)16-7-10-20-11-8-16/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,22,24)/b21-13+
InChIKey
YJKDKMWDBYVJAT-FYJGNVAPSA-N
Compound name
N-[(E)-[2-[4-(3-methylbutylsulfanyl)phenyl]-2-oxoethylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.13544 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14272 185.2
[M+Na]+ 378.12466 189.2
[M-H]- 354.12816 191.0
[M+NH4]+ 373.16926 196.6
[M+K]+ 394.09860 184.6
[M+H-H2O]+ 338.13270 175.3
[M+HCOO]- 400.13364 202.8
[M+CH3COO]- 414.14929 219.6
[M+Na-2H]- 376.11011 185.6
[M]+ 355.13489 188.2
[M]- 355.13599 188.2
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

No patent data available for this compound.