CID 3151497

609794-54-9

Structural Information

Molecular Formula
C17H17N5O
SMILES
CCC(C)N1C2=C(C=C(C1=N)C#N)C(=O)N3C=CC=C(C3=N2)C
InChI
InChI=1S/C17H17N5O/c1-4-11(3)22-14(19)12(9-18)8-13-16(22)20-15-10(2)6-5-7-21(15)17(13)23/h5-8,11,19H,4H2,1-3H3
InChIKey
DAHGMKXJUHOBPI-UHFFFAOYSA-N
Compound name
7-butan-2-yl-6-imino-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

8
References

0
Patents

307.1433 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15058 176.3
[M+Na]+ 330.13252 189.5
[M-H]- 306.13602 177.0
[M+NH4]+ 325.17712 187.7
[M+K]+ 346.10646 181.6
[M+H-H2O]+ 290.14056 160.4
[M+HCOO]- 352.14150 191.4
[M+CH3COO]- 366.15715 185.4
[M+Na-2H]- 328.11797 180.9
[M]+ 307.14275 174.0
[M]- 307.14385 174.0
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.