CID 7728669

477734-20-6

Structural Information

Molecular Formula
C12H18N4S
SMILES
CCNC(=S)N/N=C/C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C12H18N4S/c1-4-13-12(17)15-14-9-10-5-7-11(8-6-10)16(2)3/h5-9H,4H2,1-3H3,(H2,13,15,17)/b14-9+
InChIKey
XTWBJDQTZOUMMA-NTEUORMPSA-N
Compound name
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12521 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.132486 158.1
[M+Na]+ 273.114428 162.8
[M-H]- 249.117934 164.1
[M+NH4]+ 268.159033 175.9
[M+K]+ 289.088368 160.3
[M+H-H2O]+ 233.122470 149.7
[M+HCOO]- 295.123411 181.2
[M+CH3COO]- 309.139061 208.2
[M+Na-2H]- 271.099876 161.0
[M]+ 250.12466142 159.2
[M]- 250.12575858 159.2
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.