CID 9572276

Nsc710106

Structural Information

Molecular Formula
C31H27Cl2N5O
SMILES
CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCCCC5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C31H27Cl2N5O/c1-20-5-7-21(8-6-20)26-18-27(22-9-11-23(32)12-10-22)35-31(34-26)36-29-25-17-24(33)13-14-28(25)38(30(29)39)19-37-15-3-2-4-16-37/h5-14,17-18H,2-4,15-16,19H2,1H3/b36-29-
InChIKey
UJNIYUFIVZLPJN-JTHRFTPNSA-N
Compound name
(3Z)-5-chloro-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.15924 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.16652 239.8
[M+Na]+ 578.14846 247.3
[M-H]- 554.15196 249.9
[M+NH4]+ 573.19306 242.1
[M+K]+ 594.12240 236.3
[M+H-H2O]+ 538.15650 223.0
[M+HCOO]- 600.15744 243.6
[M+CH3COO]- 614.17309 244.3
[M+Na-2H]- 576.13391 234.5
[M]+ 555.15869 239.9
[M]- 555.15979 239.9
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.