CID 140796

21055-47-0

Structural Information

Molecular Formula
C7H11NO2S2
SMILES
COC(=O)C(CCSC)N=C=S
InChI
InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3
InChIKey
HNBACGFGPNFPAF-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanato-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.02312 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.03040 142.9
[M+Na]+ 228.01234 149.1
[M-H]- 204.01584 144.1
[M+NH4]+ 223.05694 162.5
[M+K]+ 243.98628 146.4
[M+H-H2O]+ 188.02038 136.7
[M+HCOO]- 250.02132 156.0
[M+CH3COO]- 264.03697 187.8
[M+Na-2H]- 225.99779 142.2
[M]+ 205.02257 147.4
[M]- 205.02367 147.4
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

patents stripe