CID 6451103

131514-88-0

Structural Information

Molecular Formula
C16H19N3O3
SMILES
CC1CN2C3=C(CN1C/C=C/C(=O)OC)C=CC=C3NC2=O
InChI
InChI=1S/C16H19N3O3/c1-11-9-19-15-12(5-3-6-13(15)17-16(19)21)10-18(11)8-4-7-14(20)22-2/h3-7,11H,8-10H2,1-2H3,(H,17,21)/b7-4+
InChIKey
SVPZKNVAYVFVIE-QPJJXVBHSA-N
Compound name
methyl (E)-4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.14264 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14992 170.0
[M+Na]+ 324.13186 178.8
[M-H]- 300.13536 171.7
[M+NH4]+ 319.17646 184.4
[M+K]+ 340.10580 177.4
[M+H-H2O]+ 284.13990 162.1
[M+HCOO]- 346.14084 185.7
[M+CH3COO]- 360.15649 203.2
[M+Na-2H]- 322.11731 172.6
[M]+ 301.14209 170.7
[M]- 301.14319 170.7
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.