CID 62949

Cimetidine sulfoxide

Structural Information

Molecular Formula
C10H16N6OS
SMILES
CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N
InChI
InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey
HOJLJLYVNQFCRE-UHFFFAOYSA-N
Compound name
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

20
Patents

268.11063 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.117906 163.8
[M+Na]+ 291.099848 170.4
[M-H]- 267.103354 164.2
[M+NH4]+ 286.144453 177.0
[M+K]+ 307.073788 168.5
[M+H-H2O]+ 251.107890 148.2
[M+HCOO]- 313.108831 178.4
[M+CH3COO]- 327.124481 211.2
[M+Na-2H]- 289.085296 164.1
[M]+ 268.11008142 158.9
[M]- 268.11117858 158.9
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