CID 1090299

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

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CC1=CC2=C(C=C1)N=C(N2)[C@@H]([C@H](C3=NC4=C(N3)C=C(C=C4)C)O)O
InChI
InChI=1S/C18H18N4O2/c1-9-3-5-11-13(7-9)21-17(19-11)15(23)16(24)18-20-12-6-4-10(2)8-14(12)22-18/h3-8,15-16,23-24H,1-2H3,(H,19,21)(H,20,22)/t15-,16-/m1/s1
InChIKey
UVQBVNCTDLEOPI-HZPDHXFCSA-N
Compound name
(1S,2S)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.14297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 175.2
[M+Na]+ 345.13219 185.3
[M-H]- 321.13569 175.8
[M+NH4]+ 340.17679 187.3
[M+K]+ 361.10613 178.0
[M+H-H2O]+ 305.14023 167.4
[M+HCOO]- 367.14117 189.3
[M+CH3COO]- 381.15682 184.7
[M+Na-2H]- 343.11764 176.5
[M]+ 322.14242 176.1
[M]- 322.14352 176.1
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.