CID 42104

1h-indole, 3-((4,5-dihydro-1h-imidazol-2-yl)methyl)-5-methoxy-2-methyl-, mononitrate

Structural Information

Molecular Formula
C14H17N3O
SMILES
CC1=C(C2=C(N1)C=CC(=C2)OC)CC3=NCCN3
InChI
InChI=1S/C14H17N3O/c1-9-11(8-14-15-5-6-16-14)12-7-10(18-2)3-4-13(12)17-9/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKey
JYKXRVHSQAOHLA-UHFFFAOYSA-N
Compound name
3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methoxy-2-methyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

243.13716 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.14444 155.7
[M+Na]+ 266.12638 165.4
[M-H]- 242.12988 157.8
[M+NH4]+ 261.17098 172.8
[M+K]+ 282.10032 159.8
[M+H-H2O]+ 226.13442 147.8
[M+HCOO]- 288.13536 174.8
[M+CH3COO]- 302.15101 167.4
[M+Na-2H]- 264.11183 158.0
[M]+ 243.13661 155.8
[M]- 243.13771 155.8
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