CID 488730

Schembl1182211

Structural Information

Molecular Formula
C18H13Cl2N5O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)NO)Cl
InChI
InChI=1S/C18H13Cl2N5O/c19-15-2-1-3-16(20)14(15)8-13-9-17(25-26)24-18(23-13)22-12-6-4-11(10-21)5-7-12/h1-7,9,26H,8H2,(H2,22,23,24,25)
InChIKey
SRBDUIQAEUEAHM-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(hydroxyamino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

385.0497 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05698 190.5
[M+Na]+ 408.03892 201.6
[M-H]- 384.04242 193.3
[M+NH4]+ 403.08352 198.1
[M+K]+ 424.01286 191.9
[M+H-H2O]+ 368.04696 174.7
[M+HCOO]- 430.04790 199.7
[M+CH3COO]- 444.06355 197.6
[M+Na-2H]- 406.02437 193.2
[M]+ 385.04915 187.2
[M]- 385.05025 187.2
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

patents stripe