CID 252657

Theobromine, 1-(2'-butenyl)-

Structural Information

Molecular Formula
C11H14N4O2
SMILES
C/C=C/CN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-5,7H,6H2,1-3H3/b5-4+
InChIKey
NEXDOZRNANHHKQ-SNAWJCMRSA-N
Compound name
1-[(E)-but-2-enyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.11168 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.118956 151.2
[M+Na]+ 257.100898 165.7
[M-H]- 233.104404 152.2
[M+NH4]+ 252.145503 167.8
[M+K]+ 273.074838 160.9
[M+H-H2O]+ 217.108940 143.4
[M+HCOO]- 279.109881 172.7
[M+CH3COO]- 293.125531 192.6
[M+Na-2H]- 255.086346 155.8
[M]+ 234.11113142 157.4
[M]- 234.11222858 157.4
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