CID 6509848

Benzaldehyde, o-(2-propynyloxy)-, 3-thiosemicarbazone

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]+ 234.069566 158.8
[M+Na]+ 256.051508 167.0
[M-H]- 232.055014 161.7
[M+NH4]+ 251.096113 174.5
[M+K]+ 272.025448 162.9
[M+H-H2O]+ 216.059550 145.5
[M+HCOO]- 278.060491 174.5
[M+CH3COO]- 292.076141 203.6
[M+Na-2H]- 254.036956 160.0
[M]+ 233.06174142 153.4
[M]- 233.06283858 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.