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]+ 268.111436 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
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.