CID 3067870

1h-benzimidazolium, 2-(2-amino-5-hydroxy-4,6,7-trimethyl-3-benzofuranyl)-1,3-dimethyl-, iodide

Structural Information

Molecular Formula
C20H22N3O2
SMILES
CC1=C(C2=C(C(=C1O)C)C(=C(O2)N)C3=[N+](C4=CC=CC=C4N3C)C)C
InChI
InChI=1S/C20H21N3O2/c1-10-11(2)18-15(12(3)17(10)24)16(19(21)25-18)20-22(4)13-8-6-7-9-14(13)23(20)5/h6-9,21,24H,1-5H3/p+1
InChIKey
CQSBGMVCKYOBQM-UHFFFAOYSA-O
Compound name
2-amino-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4,6,7-trimethyl-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1712 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17848 185.0
[M+Na]+ 359.16042 199.5
[M-H]- 335.16392 193.6
[M+NH4]+ 354.20502 200.7
[M+K]+ 375.13436 188.4
[M+H-H2O]+ 319.16846 180.9
[M+HCOO]- 381.16940 206.2
[M+CH3COO]- 395.18505 210.4
[M+Na-2H]- 357.14587 187.7
[M]+ 336.17065 191.6
[M]- 336.17175 191.6
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.