CID 369346

Nsc641101

Structural Information

Molecular Formula
C23H22N4O2
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)CC2C(=O)OC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C23H22N4O2/c1-17-15-20(27(13-5-11-24)14-6-12-25)10-9-19(17)16-21-23(28)29-22(26-21)18-7-3-2-4-8-18/h2-4,7-10,15,21H,5-6,13-14,16H2,1H3
InChIKey
CAXCBLIMJGHOFX-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-3-methyl-4-[(5-oxo-2-phenyl-4H-1,3-oxazol-4-yl)methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1743 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18158 193.8
[M+Na]+ 409.16352 202.6
[M-H]- 385.16702 198.4
[M+NH4]+ 404.20812 200.0
[M+K]+ 425.13746 195.7
[M+H-H2O]+ 369.17156 174.6
[M+HCOO]- 431.17250 204.4
[M+CH3COO]- 445.18815 242.8
[M+Na-2H]- 407.14897 191.3
[M]+ 386.17375 187.2
[M]- 386.17485 187.2
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.