CID 503928

Schembl5826878

Structural Information

Molecular Formula
C13H14ClN3
SMILES
C1CCC2=C(C1)N=CN2NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C13H14ClN3/c14-10-4-3-5-11(8-10)16-17-9-15-12-6-1-2-7-13(12)17/h3-5,8-9,16H,1-2,6-7H2
InChIKey
JQSWDCGQVFHWOG-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

247.08763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09491 154.4
[M+Na]+ 270.07685 162.5
[M-H]- 246.08035 158.7
[M+NH4]+ 265.12145 172.1
[M+K]+ 286.05079 156.5
[M+H-H2O]+ 230.08489 145.8
[M+HCOO]- 292.08583 170.5
[M+CH3COO]- 306.10148 166.0
[M+Na-2H]- 268.06230 159.6
[M]+ 247.08708 152.9
[M]- 247.08818 152.9
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.