CID 335971

77936-97-1

Structural Information

Molecular Formula
C12H10N4O3
SMILES
CCOC(=O)C1=C(C(=O)C=NC2=C(C=NN12)C#N)C
InChI
InChI=1S/C12H10N4O3/c1-3-19-12(18)10-7(2)9(17)6-14-11-8(4-13)5-15-16(10)11/h5-6H,3H2,1-2H3
InChIKey
LKYFEMNLYPYDQF-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-7-methyl-6-oxopyrazolo[1,5-a][1,3]diazepine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0753 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08258 151.6
[M+Na]+ 281.06452 163.1
[M-H]- 257.06802 153.5
[M+NH4]+ 276.10912 164.9
[M+K]+ 297.03846 163.5
[M+H-H2O]+ 241.07256 136.4
[M+HCOO]- 303.07350 168.8
[M+CH3COO]- 317.08915 207.4
[M+Na-2H]- 279.04997 154.9
[M]+ 258.07475 149.6
[M]- 258.07585 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.