CID 369350

Nsc641105

Structural Information

Molecular Formula
C26H25N3O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)N=CC2=C(C=C(C=C2)N(CCC#N)S(=O)(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C26H25N3O4S/c1-3-33-26(30)21-10-13-23(14-11-21)28-19-22-12-15-24(18-20(22)2)29(17-7-16-27)34(31,32)25-8-5-4-6-9-25/h4-6,8-15,18-19H,3,7,17H2,1-2H3
InChIKey
KTCVSODVBJGAAV-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[benzenesulfonyl(2-cyanoethyl)amino]-2-methylphenyl]methylideneamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.1566 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.16388 228.7
[M+Na]+ 498.14582 235.8
[M-H]- 474.14932 237.8
[M+NH4]+ 493.19042 235.6
[M+K]+ 514.11976 229.7
[M+H-H2O]+ 458.15386 211.3
[M+HCOO]- 520.15480 243.7
[M+CH3COO]- 534.17045 248.3
[M+Na-2H]- 496.13127 227.7
[M]+ 475.15605 228.9
[M]- 475.15715 228.9
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.