CID 19078

Cycloanhydro-4-acetyltryptamine

Structural Information

Molecular Formula
C12H12N2
SMILES
CC1=NCCC2=CNC3=CC=CC1=C23
InChI
InChI=1S/C12H12N2/c1-8-10-3-2-4-11-12(10)9(7-14-11)5-6-13-8/h2-4,7,14H,5-6H2,1H3
InChIKey
AEOXHPCCCHFYCS-UHFFFAOYSA-N
Compound name
9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.10005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.10733 138.6
[M+Na]+ 207.08927 148.2
[M-H]- 183.09277 141.8
[M+NH4]+ 202.13387 158.8
[M+K]+ 223.06321 146.4
[M+H-H2O]+ 167.09731 132.7
[M+HCOO]- 229.09825 158.4
[M+CH3COO]- 243.11390 151.6
[M+Na-2H]- 205.07472 146.7
[M]+ 184.09950 136.9
[M]- 184.10060 136.9
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

patents stripe