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 188.0
[M+Na]+ 394.11959 192.7
[M-H]- 370.12309 194.1
[M+NH4]+ 389.16419 198.7
[M+K]+ 410.09353 188.0
[M+H-H2O]+ 354.12763 178.7
[M+HCOO]- 416.12857 204.6
[M+CH3COO]- 430.14422 219.9
[M+Na-2H]- 392.10504 189.4
[M]+ 371.12982 190.3
[M]- 371.13092 190.3
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.