CID 271286

5-chloro-2-(chloromethyl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C8H6Cl2N2
SMILES
C1=CC2=C(C=C1Cl)NC(=N2)CCl
InChI
InChI=1S/C8H6Cl2N2/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4H2,(H,11,12)
InChIKey
CJNALUZDTPETCS-UHFFFAOYSA-N
Compound name
6-chloro-2-(chloromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

199.9908 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99808 136.4
[M+Na]+ 222.98002 149.1
[M-H]- 198.98352 136.8
[M+NH4]+ 218.02462 156.8
[M+K]+ 238.95396 142.4
[M+H-H2O]+ 182.98806 130.8
[M+HCOO]- 244.98900 149.2
[M+CH3COO]- 259.00465 149.9
[M+Na-2H]- 220.96547 143.3
[M]+ 199.99025 139.5
[M]- 199.99135 139.5
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

patents stripe