CID 5039

Ranitidina

Structural Information

Molecular Formula
C13H22N4O3S
SMILES
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
InChIKey
VMXUWOKSQNHOCA-UHFFFAOYSA-N
Compound name
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

5496
References

59205
Patents

314.14127 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14855 173.1
[M+Na]+ 337.13049 179.2
[M+NH4]+ 332.17509 178.8
[M+K]+ 353.10443 177.5
[M-H]- 313.13399 177.1
[M+Na-2H]- 335.11594 174.9
[M]+ 314.14072 174.9
[M]- 314.14182 174.9
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