CID 2737745

81000-13-7

Structural Information

Molecular Formula
C14H11N5O3
SMILES
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O3/c1-7-11-12(8-3-2-4-9(5-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)
InChIKey
JBJAWVQREDWYEK-UHFFFAOYSA-N
Compound name
6-amino-3-methyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.08618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.093456 171.2
[M+Na]+ 320.075398 180.7
[M-H]- 296.078904 173.7
[M+NH4]+ 315.120003 181.4
[M+K]+ 336.049338 171.4
[M+H-H2O]+ 280.083440 159.9
[M+HCOO]- 342.084381 187.0
[M+CH3COO]- 356.100031 208.3
[M+Na-2H]- 318.060846 175.4
[M]+ 297.08563142 162.9
[M]- 297.08672858 162.9
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

patents stripe