CID 9556243

Nsc681958

Structural Information

Molecular Formula
C21H20ClN5O2
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=N/NC(=O)C2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C21H20ClN5O2/c1-15-12-18(27(10-2-8-23)11-3-9-24)6-4-16(15)14-25-26-21(29)19-13-17(22)5-7-20(19)28/h4-7,12-14,28H,2-3,10-11H2,1H3,(H,26,29)/b25-14+
InChIKey
FUDSOSBTJOGGCU-AFUMVMLFSA-N
Compound name
N-[(E)-[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]methylideneamino]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.13055 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13783 203.3
[M+Na]+ 432.11977 211.4
[M-H]- 408.12327 207.6
[M+NH4]+ 427.16437 210.2
[M+K]+ 448.09371 205.5
[M+H-H2O]+ 392.12781 186.4
[M+HCOO]- 454.12875 213.3
[M+CH3COO]- 468.14440 247.9
[M+Na-2H]- 430.10522 200.6
[M]+ 409.13000 197.5
[M]- 409.13110 197.5
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.