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: 9610
References: 40882
Patents: 252.11572 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.12300	158.6
[M+Na]+	275.10494	165.5
[M-H]-	251.10844	159.0
[M+NH4]+	270.14954	172.6
[M+K]+	291.07888	163.2
[M+H-H2O]+	235.11298	143.1
[M+HCOO]-	297.11392	173.8
[M+CH3COO]-	311.12957	209.2
[M+Na-2H]-	273.09039	160.0
[M]+	252.11517	153.7
[M]-	252.11627	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe