CID 387152

Nsc680666

Structural Information

Molecular Formula
C14H13Cl2N5
SMILES
CC1=C(C(=NC(=N1)NC2=NC3=CC=CC=C3N2)Cl)CCCl
InChI
InChI=1S/C14H13Cl2N5/c1-8-9(6-7-15)12(16)20-13(17-8)21-14-18-10-4-2-3-5-11(10)19-14/h2-5H,6-7H2,1H3,(H2,17,18,19,20,21)
InChIKey
QXLKYOMBVBDREG-UHFFFAOYSA-N
Compound name
N-[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]-1H-benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.0548 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06208 170.6
[M+Na]+ 344.04402 182.7
[M-H]- 320.04752 171.5
[M+NH4]+ 339.08862 183.1
[M+K]+ 360.01796 173.9
[M+H-H2O]+ 304.05206 160.9
[M+HCOO]- 366.05300 180.9
[M+CH3COO]- 380.06865 180.8
[M+Na-2H]- 342.02947 175.5
[M]+ 321.05425 174.6
[M]- 321.05535 174.6
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.