CID 135491436

Chembl3349414

Structural Information

Molecular Formula
C16H23N5OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN(C)C)O
InChI
InChI=1S/C16H23N5OS/c1-5-20(6-2)16(23)18-17-14-12-9-7-8-10-13(12)21(15(14)22)11-19(3)4/h7-10,22H,5-6,11H2,1-4H3
InChIKey
RPSBGUOAJWDQNX-UHFFFAOYSA-N
Compound name
3-[1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.16232 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16960 180.4
[M+Na]+ 356.15154 187.4
[M-H]- 332.15504 188.1
[M+NH4]+ 351.19614 197.6
[M+K]+ 372.12548 185.5
[M+H-H2O]+ 316.15958 171.5
[M+HCOO]- 378.16052 203.8
[M+CH3COO]- 392.17617 227.6
[M+Na-2H]- 354.13699 182.0
[M]+ 333.16177 188.3
[M]- 333.16287 188.3
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.