CID 135493994

Nsc689545

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₂S

SMILES

C/C(=N\NC(=S)N(C)C)/C1=C(C=CC(=C1)OC)O

InChI

InChI=1S/C12H17N3O2S/c1-8(13-14-12(18)15(2)3)10-7-9(17-4)5-6-11(10)16/h5-7,16H,1-4H3,(H,14,18)/b13-8+

InChIKey

ATUBDQAUSKMLSV-MDWZMJQESA-N

Compound name

3-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.10416 Da
Monoisotopic Mass: 1.6
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]+	268.111436	161.6
[M+Na]+	290.093378	166.9
[M-H]-	266.096884	166.6
[M+NH4]+	285.137983	178.4
[M+K]+	306.067318	165.2
[M+H-H2O]+	250.101420	153.9
[M+HCOO]-	312.102361	181.7
[M+CH3COO]-	326.118011	206.9
[M+Na-2H]-	288.078826	161.9
[M]+	267.10361142	164.2
[M]-	267.10470858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.