CID 3047487

1,3-dihydro-1-((heptyloxy)methyl)-3-methyl-2h-benzimidazol-2-imine hydrochloride

Structural Information

Molecular Formula
C16H25N3O
SMILES
CCCCCCCOCN1C2=CC=CC=C2N(C1=N)C
InChI
InChI=1S/C16H25N3O/c1-3-4-5-6-9-12-20-13-19-15-11-8-7-10-14(15)18(2)16(19)17/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3
InChIKey
YDUSDONRRCIARQ-UHFFFAOYSA-N
Compound name
1-(heptoxymethyl)-3-methylbenzimidazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.19977 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.207046 166.5
[M+Na]+ 298.188988 175.3
[M-H]- 274.192494 168.4
[M+NH4]+ 293.233593 183.3
[M+K]+ 314.162928 170.4
[M+H-H2O]+ 258.197030 158.1
[M+HCOO]- 320.197971 189.5
[M+CH3COO]- 334.213621 204.4
[M+Na-2H]- 296.174436 170.7
[M]+ 275.19922142 172.0
[M]- 275.20031858 172.0
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.