CID 162879

Hydroxymethyl cimetidine

Structural Information

Molecular Formula
C10H16N6OS
SMILES
CN=C(NCCSCC1=C(N=CN1)CO)NC#N
InChI
InChI=1S/C10H16N6OS/c1-12-10(14-6-11)13-2-3-18-5-9-8(4-17)15-7-16-9/h7,17H,2-5H2,1H3,(H,15,16)(H2,12,13,14)
InChIKey
JSTWNRREBFKXNZ-UHFFFAOYSA-N
Compound name
1-cyano-3-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

268.11063 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11791 160.8
[M+Na]+ 291.09985 167.1
[M-H]- 267.10335 160.0
[M+NH4]+ 286.14445 173.6
[M+K]+ 307.07379 164.6
[M+H-H2O]+ 251.10789 145.5
[M+HCOO]- 313.10883 175.0
[M+CH3COO]- 327.12448 208.9
[M+Na-2H]- 289.08530 162.1
[M]+ 268.11008 155.5
[M]- 268.11118 155.5
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