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
9
Annotation Hits

9613
References

52399
Patents

252.11572 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.122996 158.6
[M+Na]+ 275.104938 165.5
[M-H]- 251.108444 159.0
[M+NH4]+ 270.149543 172.6
[M+K]+ 291.078878 163.2
[M+H-H2O]+ 235.112980 143.1
[M+HCOO]- 297.113921 173.8
[M+CH3COO]- 311.129571 209.2
[M+Na-2H]- 273.090386 160.0
[M]+ 252.11517142 153.7
[M]- 252.11626858 153.7
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