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]+ 336.145476 180.2
[M+Na]+ 358.127418 193.1
[M-H]- 334.130924 183.4
[M+NH4]+ 353.172023 190.4
[M+K]+ 374.101358 184.7
[M+H-H2O]+ 318.135460 163.3
[M+HCOO]- 380.136401 194.5
[M+CH3COO]- 394.152051 189.0
[M+Na-2H]- 356.112866 183.3
[M]+ 335.13765142 176.5
[M]- 335.13874858 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.