CID 135493996

Nsc689547

Structural Information

Molecular Formula
C12H17N3O2S
SMILES
C/C(=N\NC(=S)N(C)C)/C1=C(C=C(C=C1)OC)O
InChI
InChI=1S/C12H17N3O2S/c1-8(13-14-12(18)15(2)3)10-6-5-9(17-4)7-11(10)16/h5-7,16H,1-4H3,(H,14,18)/b13-8+
InChIKey
CLWNQWBHUWAQFA-MDWZMJQESA-N
Compound name
3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10416 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11144 161.6
[M+Na]+ 290.09338 166.9
[M-H]- 266.09688 166.6
[M+NH4]+ 285.13798 178.4
[M+K]+ 306.06732 165.2
[M+H-H2O]+ 250.10142 153.9
[M+HCOO]- 312.10236 181.7
[M+CH3COO]- 326.11801 206.9
[M+Na-2H]- 288.07883 161.9
[M]+ 267.10361 164.2
[M]- 267.10471 164.2
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.