CID 1810927

26377-76-4

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C2C(=C1)C(=CN2)SC(=N)N
InChI
InChI=1S/C9H9N3S/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8/h1-5,12H,(H3,10,11)
InChIKey
PPSQBTGGGVXVPA-UHFFFAOYSA-N
Compound name
1H-indol-3-yl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

191.05171 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 136.7
[M+Na]+ 214.040928 146.0
[M-H]- 190.044434 139.0
[M+NH4]+ 209.085533 157.2
[M+K]+ 230.014868 140.8
[M+H-H2O]+ 174.048970 130.9
[M+HCOO]- 236.049911 156.0
[M+CH3COO]- 250.065561 149.7
[M+Na-2H]- 212.026376 141.4
[M]+ 191.05116142 135.4
[M]- 191.05225858 135.4
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