CID 610234

7-cyanopropyltheophylline

Structural Information

Molecular Formula
C11H13N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC#N
InChI
InChI=1S/C11H13N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(7-13-9)6-4-3-5-12/h7H,3-4,6H2,1-2H3
InChIKey
DJAXYTCEYBZGKN-UHFFFAOYSA-N
Compound name
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

247.10692 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11420 150.1
[M+Na]+ 270.09614 164.0
[M-H]- 246.09964 149.2
[M+NH4]+ 265.14074 163.6
[M+K]+ 286.07008 159.5
[M+H-H2O]+ 230.10418 134.5
[M+HCOO]- 292.10512 167.2
[M+CH3COO]- 306.12077 206.0
[M+Na-2H]- 268.08159 154.2
[M]+ 247.10637 150.5
[M]- 247.10747 150.5
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