CID 2756

Cimetidine

Structural Information

Molecular Formula
C10H16N6S
SMILES
CC1=C(N=CN1)CSCCNC(=NC)NC#N
InChI
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey
AQIXAKUUQRKLND-UHFFFAOYSA-N
Compound name
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

9607
References

40761
Patents

252.11572 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12300 156.4
[M+Na]+ 275.10494 162.9
[M+NH4]+ 270.14954 159.0
[M+K]+ 291.07888 154.9
[M-H]- 251.10844 150.0
[M+Na-2H]- 273.09039 157.3
[M]+ 252.11517 154.6
[M]- 252.11627 154.6
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