CID 3151391

497078-69-0

Structural Information

Molecular Formula
C16H15N5O2
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C#N
InChI
InChI=1S/C16H15N5O2/c1-10-4-3-5-21-14(10)19-15-12(16(21)22)8-11(9-17)13(18)20(15)6-7-23-2/h3-5,8,18H,6-7H2,1-2H3
InChIKey
SGEIVANOXRGJIE-UHFFFAOYSA-N
Compound name
6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-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

309.1226 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12988 173.6
[M+Na]+ 332.11182 187.3
[M-H]- 308.11532 174.3
[M+NH4]+ 327.15642 184.9
[M+K]+ 348.08576 179.8
[M+H-H2O]+ 292.11986 157.5
[M+HCOO]- 354.12080 190.1
[M+CH3COO]- 368.13645 183.1
[M+Na-2H]- 330.09727 179.8
[M]+ 309.12205 172.8
[M]- 309.12315 172.8
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.