CID 123372

Ethyl 4-isothiocyanatobutanoate

Structural Information

Molecular Formula
C7H11NO2S
SMILES
CCOC(=O)CCCN=C=S
InChI
InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3
InChIKey
FAGABVVHWPYGBK-UHFFFAOYSA-N
Compound name
ethyl 4-isothiocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

23
Patents

173.05106 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.058336 136.4
[M+Na]+ 196.040278 143.4
[M-H]- 172.043784 138.1
[M+NH4]+ 191.084883 157.6
[M+K]+ 212.014218 142.1
[M+H-H2O]+ 156.048320 130.7
[M+HCOO]- 218.049261 156.9
[M+CH3COO]- 232.064911 182.2
[M+Na-2H]- 194.025726 139.0
[M]+ 173.05051142 141.1
[M]- 173.05160858 141.1
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