CID 3001055

Ranitidine

Structural Information

Molecular Formula
C13H22N4O3S
SMILES
CN/C(=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/b13-9+
InChIKey
VMXUWOKSQNHOCA-UKTHLTGXSA-N
Compound name
(E)-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
9
Annotation Hits

9456
References

62191
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 174.6
[M+Na]+ 337.13049 176.8
[M-H]- 313.13399 179.2
[M+NH4]+ 332.17509 188.5
[M+K]+ 353.10443 171.5
[M+H-H2O]+ 297.13853 170.6
[M+HCOO]- 359.13947 195.8
[M+CH3COO]- 373.15512 208.8
[M+Na-2H]- 335.11594 176.9
[M]+ 314.14072 176.4
[M]- 314.14182 176.4
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.