CID 660105

Smr000034672

Structural Information

Molecular Formula
C16H17N5O2
SMILES
CCN1C2=C(C=C(C1=N)C(=O)NC)C(=O)N3C=CC=C(C3=N2)C
InChI
InChI=1S/C16H17N5O2/c1-4-20-12(17)10(15(22)18-3)8-11-14(20)19-13-9(2)6-5-7-21(13)16(11)23/h5-8,17H,4H2,1-3H3,(H,18,22)
InChIKey
NQBGFGFQNAOPIR-UHFFFAOYSA-N
Compound name
7-ethyl-6-imino-N,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

311.1382 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14548 173.7
[M+Na]+ 334.12742 185.9
[M-H]- 310.13092 176.7
[M+NH4]+ 329.17202 186.7
[M+K]+ 350.10136 179.9
[M+H-H2O]+ 294.13546 164.3
[M+HCOO]- 356.13640 194.6
[M+CH3COO]- 370.15205 215.1
[M+Na-2H]- 332.11287 180.9
[M]+ 311.13765 177.5
[M]- 311.13875 177.5
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.