CID 9588602

Isonicotinic acid, (1,2-dimethyl-4-(p-tolylsulfonyl)2-butenylidene)hydrazide

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]+ 372.137646 188.0
[M+Na]+ 394.119588 192.7
[M-H]- 370.123094 194.1
[M+NH4]+ 389.164193 198.7
[M+K]+ 410.093528 188.0
[M+H-H2O]+ 354.127630 178.7
[M+HCOO]- 416.128571 204.6
[M+CH3COO]- 430.144221 219.9
[M+Na-2H]- 392.105036 189.4
[M]+ 371.12982142 190.3
[M]- 371.13091858 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.