CID 9571386

Nsc651603

Structural Information

Molecular Formula
C14H13N5O
SMILES
CC1=NC2=NN(C=C2C(=O)N1/N=C/C3=CC=CC=C3)C
InChI
InChI=1S/C14H13N5O/c1-10-16-13-12(9-18(2)17-13)14(20)19(10)15-8-11-6-4-3-5-7-11/h3-9H,1-2H3/b15-8+
InChIKey
BSJWZIDTGSKZCY-OVCLIPMQSA-N
Compound name
5-[(E)-benzylideneamino]-2,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.112 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11928 161.0
[M+Na]+ 290.10122 173.9
[M-H]- 266.10472 166.2
[M+NH4]+ 285.14582 175.8
[M+K]+ 306.07516 168.2
[M+H-H2O]+ 250.10926 150.7
[M+HCOO]- 312.11020 185.0
[M+CH3COO]- 326.12585 174.0
[M+Na-2H]- 288.08667 168.1
[M]+ 267.11145 165.7
[M]- 267.11255 165.7
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.