CID 139596074

Ns00000916

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CNCC1=CC=C(O1)CSCC=O
InChI
InChI=1S/C9H13NO2S/c1-10-6-8-2-3-9(12-8)7-13-5-4-11/h2-4,10H,5-7H2,1H3
InChIKey
MKYHYJMACBGCNU-UHFFFAOYSA-N
Compound name
2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0667 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 142.6
[M+Na]+ 222.055918 150.6
[M-H]- 198.059424 147.2
[M+NH4]+ 217.100523 162.9
[M+K]+ 238.029858 149.1
[M+H-H2O]+ 182.063960 136.9
[M+HCOO]- 244.064901 163.4
[M+CH3COO]- 258.080551 184.3
[M+Na-2H]- 220.041366 145.8
[M]+ 199.06615142 147.8
[M]- 199.06724858 147.8
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.