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]+ 241.108376 151.6
[M+Na]+ 263.090318 162.4
[M-H]- 239.093824 154.0
[M+NH4]+ 258.134923 166.6
[M+K]+ 279.064258 155.5
[M+H-H2O]+ 223.098360 143.1
[M+HCOO]- 285.099301 172.8
[M+CH3COO]- 299.114951 163.6
[M+Na-2H]- 261.075766 159.1
[M]+ 240.10055142 150.6
[M]- 240.10164858 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.