CID 2928733

608492-46-2

Structural Information

Molecular Formula
C18H17N5O2
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C#N
InChI
InChI=1S/C18H17N5O2/c1-11-4-2-6-22-16(11)21-17-14(18(22)24)8-12(9-19)15(20)23(17)10-13-5-3-7-25-13/h2,4,6,8,13,20H,3,5,7,10H2,1H3
InChIKey
LXPORNOAUAQPHQ-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.1382 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14548 180.2
[M+Na]+ 358.12742 193.1
[M-H]- 334.13092 183.4
[M+NH4]+ 353.17202 190.4
[M+K]+ 374.10136 184.7
[M+H-H2O]+ 318.13546 163.3
[M+HCOO]- 380.13640 194.5
[M+CH3COO]- 394.15205 189.0
[M+Na-2H]- 356.11287 183.3
[M]+ 335.13765 176.5
[M]- 335.13875 176.5
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.