CID 20162908

3-isothiocyanatopropanoic acid

Structural Information

Molecular Formula
C4H5NO2S
SMILES
C(CN=C=S)C(=O)O
InChI
InChI=1S/C4H5NO2S/c6-4(7)1-2-5-3-8/h1-2H2,(H,6,7)
InChIKey
CJFSAHFLSLDVDV-UHFFFAOYSA-N
Compound name
3-isothiocyanatopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

131.0041 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.011376 123.4
[M+Na]+ 153.993318 131.1
[M-H]- 129.996824 124.1
[M+NH4]+ 149.037923 145.4
[M+K]+ 169.967258 129.6
[M+H-H2O]+ 114.001360 118.4
[M+HCOO]- 176.002301 143.2
[M+CH3COO]- 190.017951 171.1
[M+Na-2H]- 151.978766 127.0
[M]+ 131.00355142 125.1
[M]- 131.00464858 125.1
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

patents stripe