CID 86125289

Ranitidine_met022

Structural Information

Molecular Formula
C10H15NO2S
SMILES
CN(C)CC1=CC=C(O1)CSCC=O
InChI
InChI=1S/C10H15NO2S/c1-11(2)7-9-3-4-10(13-9)8-14-6-5-12/h3-5H,6-8H2,1-2H3
InChIKey
VFOFZHDQSOVQLD-UHFFFAOYSA-N
Compound name
2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.08235 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.089626 148.0
[M+Na]+ 236.071568 155.7
[M-H]- 212.075074 153.9
[M+NH4]+ 231.116173 168.4
[M+K]+ 252.045508 155.4
[M+H-H2O]+ 196.079610 141.9
[M+HCOO]- 258.080551 168.9
[M+CH3COO]- 272.096201 190.7
[M+Na-2H]- 234.057016 149.9
[M]+ 213.08180142 154.7
[M]- 213.08289858 154.7
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.