CID 9556162

Nsc664868

Structural Information

Molecular Formula
C24H22BrClN6O3
SMILES
CC(=O)N(C1=CC=C(C=C1)Cl)C(=O)CC(=O)N/N=C/C2=CC(=C(C=C2)Br)N(CCC#N)CCC#N
InChI
InChI=1S/C24H22BrClN6O3/c1-17(33)32(20-7-5-19(26)6-8-20)24(35)15-23(34)30-29-16-18-4-9-21(25)22(14-18)31(12-2-10-27)13-3-11-28/h4-9,14,16H,2-3,12-13,15H2,1H3,(H,30,34)/b29-16+
InChIKey
VVIKFCFRJNSTNP-MUFRIFMGSA-N
Compound name
N'-acetyl-N-[(E)-[3-[bis(2-cyanoethyl)amino]-4-bromophenyl]methylideneamino]-N'-(4-chlorophenyl)propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.06978 217.3
[M+Na]+ 579.05172 225.2
[M-H]- 555.05522 221.6
[M+NH4]+ 574.09632 222.5
[M+K]+ 595.02566 214.0
[M+H-H2O]+ 539.05976 202.4
[M+HCOO]- 601.06070 228.7
[M+CH3COO]- 615.07635 262.5
[M+Na-2H]- 577.03717 213.2
[M]+ 556.06195 223.6
[M]- 556.06305 223.6
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.