CID 6366557

3-benzyl-2-nitromethylenethiazolidine

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
C1CS/C(=C/[N+](=O)[O-])/N1CC2=CC=CC=C2
InChI
InChI=1S/C11H12N2O2S/c14-13(15)9-11-12(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2/b11-9+
InChIKey
TULKOBWQIRTXSH-PKNBQFBNSA-N
Compound name
(2E)-3-benzyl-2-(nitromethylidene)-1,3-thiazolidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

236.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.069226 152.1
[M+Na]+ 259.051168 158.0
[M-H]- 235.054674 157.4
[M+NH4]+ 254.095773 169.7
[M+K]+ 275.025108 150.2
[M+H-H2O]+ 219.059210 149.4
[M+HCOO]- 281.060151 170.3
[M+CH3COO]- 295.075801 181.0
[M+Na-2H]- 257.036616 154.8
[M]+ 236.06140142 148.8
[M]- 236.06249858 148.8
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