CID 453349

133627-35-7

Structural Information

Molecular Formula
C18H21N5O
SMILES
CN(C)CCN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)C4CC4
InChI
InChI=1S/C18H21N5O/c1-21(2)11-12-22-15-6-4-10-20-17(15)23(13-7-8-13)16-14(18(22)24)5-3-9-19-16/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKey
BSEQOYYUIYKPFF-UHFFFAOYSA-N
Compound name
2-cyclopropyl-9-[2-(dimethylamino)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.17462 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18190 186.7
[M+Na]+ 346.16384 196.0
[M-H]- 322.16734 192.3
[M+NH4]+ 341.20844 193.0
[M+K]+ 362.13778 193.5
[M+H-H2O]+ 306.17188 175.3
[M+HCOO]- 368.17282 202.9
[M+CH3COO]- 382.18847 195.2
[M+Na-2H]- 344.14929 190.9
[M]+ 323.17407 187.9
[M]- 323.17517 187.9
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

No patent data available for this compound.