CID 3009990

(1s,2s)-1,2-bis(5-chloro-1h-benzimidazol-2-yl)ethane-1,2-diol

Structural Information

Molecular Formula
C16H12Cl2N4O2
SMILES
C1=CC2=C(C=C1Cl)NC(=N2)[C@@H]([C@H](C3=NC4=C(N3)C=C(C=C4)Cl)O)O
InChI
InChI=1S/C16H12Cl2N4O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKey
BHSYAWYITFSQIG-ZIAGYGMSSA-N
Compound name
(1S,2S)-1,2-bis(6-chloro-1H-benzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.03372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04100 175.0
[M+Na]+ 385.02294 186.9
[M-H]- 361.02644 174.8
[M+NH4]+ 380.06754 186.8
[M+K]+ 400.99688 178.2
[M+H-H2O]+ 345.03098 167.6
[M+HCOO]- 407.03192 180.1
[M+CH3COO]- 421.04757 184.2
[M+Na-2H]- 383.00839 176.3
[M]+ 362.03317 178.5
[M]- 362.03427 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.