CID 7728675

3,4-dimethoxybenzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C12H17N3O2S
SMILES
CCNC(=S)N/N=C/C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8-9-5-6-10(16-2)11(7-9)17-3/h5-8H,4H2,1-3H3,(H2,13,15,18)/b14-8+
InChIKey
LCTMUTFSFVDACD-RIYZIHGNSA-N
Compound name
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10416 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.111436 160.2
[M+Na]+ 290.093378 166.1
[M-H]- 266.096884 165.0
[M+NH4]+ 285.137983 177.2
[M+K]+ 306.067318 163.3
[M+H-H2O]+ 250.101420 152.3
[M+HCOO]- 312.102361 182.4
[M+CH3COO]- 326.118011 205.1
[M+Na-2H]- 288.078826 162.8
[M]+ 267.10361142 164.0
[M]- 267.10470858 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.