CID 6604876

5-iodo-a-85380

Structural Information

Molecular Formula
C9H11IN2O
SMILES
C1CN[C@@H]1COC2=CC(=CN=C2)I
InChI
InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
InChIKey
RKVRGRXOYDTUEY-QMMMGPOBSA-N
Compound name
3-[[(2S)-azetidin-2-yl]methoxy]-5-iodopyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

63
References

45
Patents

289.9916 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.99888 143.2
[M+Na]+ 312.98082 142.6
[M-H]- 288.98432 138.5
[M+NH4]+ 308.02542 148.9
[M+K]+ 328.95476 148.3
[M+H-H2O]+ 272.98886 127.2
[M+HCOO]- 334.98980 157.2
[M+CH3COO]- 349.00545 190.0
[M+Na-2H]- 310.96627 138.0
[M]+ 289.99105 147.0
[M]- 289.99215 147.0
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