CID 12004418

Bit225

Structural Information

Molecular Formula
C16H15N5O
SMILES
CN1C=C(C=N1)C2=CC=CC3=C2C=CC(=C3)C(=O)N=C(N)N
InChI
InChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22)
InChIKey
WVROWPPEIMRGAB-UHFFFAOYSA-N
Compound name
N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

782
Patents

293.12766 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13494 167.2
[M+Na]+ 316.11688 175.8
[M-H]- 292.12038 173.8
[M+NH4]+ 311.16148 182.1
[M+K]+ 332.09082 171.1
[M+H-H2O]+ 276.12492 157.8
[M+HCOO]- 338.12586 192.3
[M+CH3COO]- 352.14151 178.8
[M+Na-2H]- 314.10233 171.4
[M]+ 293.12711 166.8
[M]- 293.12821 166.8
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