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]+ 360.18190 196.5
[M+Na]+ 382.16384 203.2
[M-H]- 358.16734 201.0
[M+NH4]+ 377.20844 204.0
[M+K]+ 398.13778 197.9
[M+H-H2O]+ 342.17188 178.2
[M+HCOO]- 404.17282 210.0
[M+CH3COO]- 418.18847 244.3
[M+Na-2H]- 380.14929 195.1
[M]+ 359.17407 188.8
[M]- 359.17517 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.