CID 42945028

916201-63-3

Structural Information

Molecular Formula
C9H11N3O
SMILES
CC(C1=CC2=C(C=C1)NC(=O)N2)N
InChI
InChI=1S/C9H11N3O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,10H2,1H3,(H2,11,12,13)
InChIKey
TVMDKCSLHDNETL-UHFFFAOYSA-N
Compound name
5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

177.09021 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.097486 135.9
[M+Na]+ 200.079428 145.9
[M-H]- 176.082934 135.7
[M+NH4]+ 195.124033 154.7
[M+K]+ 216.053368 141.1
[M+H-H2O]+ 160.087470 129.5
[M+HCOO]- 222.088411 156.8
[M+CH3COO]- 236.104061 148.6
[M+Na-2H]- 198.064876 141.6
[M]+ 177.08966142 133.4
[M]- 177.09075858 133.4
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

patents stripe