CID 135804073

94721-59-2

Structural Information

Molecular Formula
C13H10N4S
SMILES
C1=CC=C2C(=C1)C3=CC=CNC3=C2N=NC(=S)N
InChI
InChI=1S/C13H10N4S/c14-13(18)17-16-12-10-5-2-1-4-8(10)9-6-3-7-15-11(9)12/h1-7,15H,(H2,14,18)
InChIKey
KKZCSKBDLHMMRC-UHFFFAOYSA-N
Compound name
1H-indeno[2,1-b]pyridin-9-yliminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.06262 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06990 151.2
[M+Na]+ 277.05184 161.5
[M-H]- 253.05534 157.1
[M+NH4]+ 272.09644 171.4
[M+K]+ 293.02578 155.9
[M+H-H2O]+ 237.05988 144.4
[M+HCOO]- 299.06082 173.4
[M+CH3COO]- 313.07647 164.4
[M+Na-2H]- 275.03729 158.3
[M]+ 254.06207 153.0
[M]- 254.06317 153.0
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.