CID 256526

Tcmdc-124262

Structural Information

Molecular Formula
C11H12N4OS
SMILES
CN(C)C(=S)N=NC1=C(NC2=CC=CC=C21)O
InChI
InChI=1S/C11H12N4OS/c1-15(2)11(17)14-13-9-7-5-3-4-6-8(7)12-10(9)16/h3-6,12,16H,1-2H3
InChIKey
ZQNRZEOPQMUIBY-UHFFFAOYSA-N
Compound name
3-[(2-hydroxy-1H-indol-3-yl)imino]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

248.07318 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 153.2
[M+Na]+ 271.06240 162.2
[M-H]- 247.06590 158.9
[M+NH4]+ 266.10700 172.8
[M+K]+ 287.03634 159.1
[M+H-H2O]+ 231.07044 146.1
[M+HCOO]- 293.07138 175.7
[M+CH3COO]- 307.08703 200.6
[M+Na-2H]- 269.04785 157.6
[M]+ 248.07263 156.8
[M]- 248.07373 156.8
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

patents stripe