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 171.9
[M+Na]+ 334.12742 187.1
[M+NH4]+ 329.17202 177.9
[M+K]+ 350.10136 180.2
[M-H]- 310.13092 174.1
[M+Na-2H]- 332.11287 177.5
[M]+ 311.13765 174.5
[M]- 311.13875 174.5
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.