CID 9571551

Nsc681968

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=N/NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H21N5O/c1-17-15-20(26(13-5-11-22)14-6-12-23)10-9-19(17)16-24-25-21(27)18-7-3-2-4-8-18/h2-4,7-10,15-16H,5-6,13-14H2,1H3,(H,25,27)/b24-16+
InChIKey
ZSEGDHLISCXXDD-LFVJCYFKSA-N
Compound name
N-[(E)-[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.17462 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 196.5
[M+Na]+ 382.163838 203.2
[M-H]- 358.167344 201.0
[M+NH4]+ 377.208443 204.0
[M+K]+ 398.137778 197.9
[M+H-H2O]+ 342.171880 178.2
[M+HCOO]- 404.172821 210.0
[M+CH3COO]- 418.188471 244.3
[M+Na-2H]- 380.149286 195.1
[M]+ 359.17407142 188.8
[M]- 359.17516858 188.8
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.