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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10701 174.0
[M+Na]+ 324.08895 181.8
[M-H]- 300.09245 179.2
[M+NH4]+ 319.13355 187.8
[M+K]+ 340.06289 177.7
[M+H-H2O]+ 284.09699 158.1
[M+HCOO]- 346.09793 192.2
[M+CH3COO]- 360.11358 217.5
[M+Na-2H]- 322.07440 176.1
[M]+ 301.09918 170.8
[M]- 301.10028 170.8
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

No patent data available for this compound.