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
2
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]+ 269.11791 163.8
[M+Na]+ 291.09985 170.4
[M-H]- 267.10335 164.2
[M+NH4]+ 286.14445 177.0
[M+K]+ 307.07379 168.5
[M+H-H2O]+ 251.10789 148.2
[M+HCOO]- 313.10883 178.4
[M+CH3COO]- 327.12448 211.2
[M+Na-2H]- 289.08530 164.1
[M]+ 268.11008 158.9
[M]- 268.11118 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.