CID 492696

Pett deriv. 4

Structural Information

Molecular Formula

C₁₄H₁₅N₅OS

SMILES

COC1=CC=CC=C1CCN=C(NC#N)NC2=NC=CS2

InChI

InChI=1S/C14H15N5OS/c1-20-12-5-3-2-4-11(12)6-7-16-13(18-10-15)19-14-17-8-9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,16,17,18,19)

InChIKey

HCMKWAKBCQRZMQ-UHFFFAOYSA-N

Compound name

1-cyano-2-[2-(2-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 301.09973 Da
Monoisotopic Mass: 2.9
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]+	302.107006	174.0
[M+Na]+	324.088948	181.8
[M-H]-	300.092454	179.2
[M+NH4]+	319.133553	187.8
[M+K]+	340.062888	177.7
[M+H-H2O]+	284.096990	158.1
[M+HCOO]-	346.097931	192.2
[M+CH3COO]-	360.113581	217.5
[M+Na-2H]-	322.074396	176.1
[M]+	301.09918142	170.8
[M]-	301.10027858	170.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.