CID 121850

Brl 44408

Structural Information

Molecular Formula
C13H17N3
SMILES
CC1C2=CC=CC=C2CN1CC3=NCCN3
InChI
InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
InChIKey
SGOFAUSEYBZKDQ-UHFFFAOYSA-N
Compound name
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

92
References

152
Patents

215.14224 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.14952 150.4
[M+Na]+ 238.13146 158.2
[M-H]- 214.13496 152.7
[M+NH4]+ 233.17606 168.9
[M+K]+ 254.10540 153.6
[M+H-H2O]+ 198.13950 142.0
[M+HCOO]- 260.14044 168.3
[M+CH3COO]- 274.15609 161.9
[M+Na-2H]- 236.11691 152.2
[M]+ 215.14169 147.3
[M]- 215.14279 147.3
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

patents stripe