CID 3000821

166323-91-7

Structural Information

Molecular Formula
C10H9BrN4OS
SMILES
CNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O
InChI
InChI=1S/C10H9BrN4OS/c1-12-10(17)15-14-8-6-4-5(11)2-3-7(6)13-9(8)16/h2-4,13,16H,1H3,(H,12,17)
InChIKey
BJDNMLYBINYZOU-UHFFFAOYSA-N
Compound name
1-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.96805 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.97533 150.3
[M+Na]+ 334.95727 163.3
[M-H]- 310.96077 157.2
[M+NH4]+ 330.00187 170.5
[M+K]+ 350.93121 149.8
[M+H-H2O]+ 294.96531 148.8
[M+HCOO]- 356.96625 170.2
[M+CH3COO]- 370.98190 204.4
[M+Na-2H]- 332.94272 156.8
[M]+ 311.96750 170.8
[M]- 311.96860 170.8
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.