CID 9555827

Nsc638220

Structural Information

Molecular Formula
C21H23N5O5S
SMILES
COC1=CC=C(C=C1)NC(=O)CC(=O)N/N=C/C2=CC=C(C=C2)N(CCC#N)S(=O)(=O)C
InChI
InChI=1S/C21H23N5O5S/c1-31-19-10-6-17(7-11-19)24-20(27)14-21(28)25-23-15-16-4-8-18(9-5-16)26(13-3-12-22)32(2,29)30/h4-11,15H,3,13-14H2,1-2H3,(H,24,27)(H,25,28)/b23-15+
InChIKey
QOJYIHLPYYOQDO-HZHRSRAPSA-N
Compound name
N'-[(E)-[4-[2-cyanoethyl(methylsulfonyl)amino]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.142 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14928 219.1
[M+Na]+ 480.13122 223.4
[M-H]- 456.13472 225.5
[M+NH4]+ 475.17582 225.8
[M+K]+ 496.10516 220.9
[M+H-H2O]+ 440.13926 202.1
[M+HCOO]- 502.14020 235.3
[M+CH3COO]- 516.15585 248.6
[M+Na-2H]- 478.11667 219.3
[M]+ 457.14145 218.3
[M]- 457.14255 218.3
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.