CID 6509848

Brn 5948238

Structural Information

Molecular Formula
C11H11N3OS
SMILES
C#CCOC1=CC=CC=C1/C=N\NC(=S)N
InChI
InChI=1S/C11H11N3OS/c1-2-7-15-10-6-4-3-5-9(10)8-13-14-11(12)16/h1,3-6,8H,7H2,(H3,12,14,16)/b13-8-
InChIKey
LTVRJSHGMZTQBE-JYRVWZFOSA-N
Compound name
[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.06229 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.06957 158.8
[M+Na]+ 256.05151 167.0
[M-H]- 232.05501 161.7
[M+NH4]+ 251.09611 174.5
[M+K]+ 272.02545 162.9
[M+H-H2O]+ 216.05955 145.5
[M+HCOO]- 278.06049 174.5
[M+CH3COO]- 292.07614 203.6
[M+Na-2H]- 254.03696 160.0
[M]+ 233.06174 153.4
[M]- 233.06284 153.4
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.