CID 135489824

Nsc681693

Structural Information

Molecular Formula
C13H12N4O
SMILES
CC1=CC=C(C=C1)NC2=NC3=C(C=CN3)C(=O)N2
InChI
InChI=1S/C13H12N4O/c1-8-2-4-9(5-3-8)15-13-16-11-10(6-7-14-11)12(18)17-13/h2-7H,1H3,(H3,14,15,16,17,18)
InChIKey
WSKWDAYGTDAGEA-UHFFFAOYSA-N
Compound name
2-(4-methylanilino)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1011 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 151.6
[M+Na]+ 263.09032 162.4
[M-H]- 239.09382 154.0
[M+NH4]+ 258.13492 166.6
[M+K]+ 279.06426 155.5
[M+H-H2O]+ 223.09836 143.1
[M+HCOO]- 285.09930 172.8
[M+CH3COO]- 299.11495 163.6
[M+Na-2H]- 261.07577 159.1
[M]+ 240.10055 150.6
[M]- 240.10165 150.6
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.