CID 135435444

Nsc685819

Structural Information

Molecular Formula
C14H13N5O
SMILES
C=CCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3
InChI
InChI=1S/C14H13N5O/c1-2-8-19-9-15-11-12(19)17-14(18-13(11)20)16-10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,16,17,18,20)
InChIKey
XNNTZLFLHGTMNW-UHFFFAOYSA-N
Compound name
2-anilino-9-prop-2-enyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.112 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11928 160.2
[M+Na]+ 290.10122 171.2
[M-H]- 266.10472 162.3
[M+NH4]+ 285.14582 173.2
[M+K]+ 306.07516 163.9
[M+H-H2O]+ 250.10926 150.3
[M+HCOO]- 312.11020 181.3
[M+CH3COO]- 326.12585 171.5
[M+Na-2H]- 288.08667 167.4
[M]+ 267.11145 161.0
[M]- 267.11255 161.0
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.