CID 9588602

Brn 5123375

Structural Information

Molecular Formula
C19H21N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C/C=C(\C)/C(=N/NC(=O)C2=CC=NC=C2)/C
InChI
InChI=1S/C19H21N3O3S/c1-14-4-6-18(7-5-14)26(24,25)13-10-15(2)16(3)21-22-19(23)17-8-11-20-12-9-17/h4-12H,13H2,1-3H3,(H,22,23)/b15-10+,21-16+
InChIKey
XIHPVXOXLAVKOP-YLGLTRLVSA-N
Compound name
N-[(E)-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-en-2-ylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.13037 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13765 185.8
[M+Na]+ 394.11959 195.5
[M+NH4]+ 389.16419 190.6
[M+K]+ 410.09353 188.6
[M-H]- 370.12309 188.0
[M+Na-2H]- 392.10504 192.3
[M]+ 371.12982 187.9
[M]- 371.13092 187.9
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.