CID 690109

487-16-1

Structural Information

Molecular Formula
C9H8N4OS
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)N
InChI
InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15)
InChIKey
PEYNLAQGUNUQLY-UHFFFAOYSA-N
Compound name
(2-hydroxy-1H-indol-3-yl)iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

218
Patents

220.04189 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.049166 142.9
[M+Na]+ 243.031108 152.7
[M-H]- 219.034614 146.8
[M+NH4]+ 238.075713 162.6
[M+K]+ 259.005048 148.2
[M+H-H2O]+ 203.039150 136.3
[M+HCOO]- 265.040091 165.0
[M+CH3COO]- 279.055741 191.4
[M+Na-2H]- 241.016556 148.0
[M]+ 220.04134142 143.6
[M]- 220.04243858 143.6
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