CID 179619

N-formylcytisine

Structural Information

Molecular Formula
C12H14N2O2
SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O
InChI
InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
InChIKey
PCYQRXYBKKZUSR-VHSXEESVSA-N
Compound name
(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

218.10553 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 146.0
[M+Na]+ 241.094748 154.2
[M-H]- 217.098254 146.6
[M+NH4]+ 236.139353 164.4
[M+K]+ 257.068688 150.3
[M+H-H2O]+ 201.102790 138.1
[M+HCOO]- 263.103731 161.1
[M+CH3COO]- 277.119381 157.4
[M+Na-2H]- 239.080196 153.6
[M]+ 218.10498142 144.2
[M]- 218.10607858 144.2
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