CID 708468

53068-24-9

Structural Information

Molecular Formula
C11H17N3O2S
SMILES
COC1=C(C=C(C=C1)CCNC(=S)NN)OC
InChI
InChI=1S/C11H17N3O2S/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(17)14-12/h3-4,7H,5-6,12H2,1-2H3,(H2,13,14,17)
InChIKey
QQXGPRQIXQPVTQ-UHFFFAOYSA-N
Compound name
1-amino-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.10414 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11142 156.3
[M+Na]+ 278.09336 161.9
[M-H]- 254.09686 159.3
[M+NH4]+ 273.13796 172.8
[M+K]+ 294.06730 158.7
[M+H-H2O]+ 238.10140 148.8
[M+HCOO]- 300.10234 176.5
[M+CH3COO]- 314.11799 200.6
[M+Na-2H]- 276.07881 158.0
[M]+ 255.10359 157.7
[M]- 255.10469 157.7
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.