CID 511608

4-(5-benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)butanoic acid

Structural Information

Molecular Formula
C14H18N2O2S2
SMILES
C1N(CSC(=S)N1CC2=CC=CC=C2)CCCC(=O)O
InChI
InChI=1S/C14H18N2O2S2/c17-13(18)7-4-8-15-10-16(14(19)20-11-15)9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,18)
InChIKey
SAFBQMYBOFUELH-UHFFFAOYSA-N
Compound name
4-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.08096 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08824 167.0
[M+Na]+ 333.07018 172.3
[M-H]- 309.07368 168.2
[M+NH4]+ 328.11478 178.8
[M+K]+ 349.04412 165.8
[M+H-H2O]+ 293.07822 159.3
[M+HCOO]- 355.07916 172.3
[M+CH3COO]- 369.09481 199.6
[M+Na-2H]- 331.05563 164.9
[M]+ 310.08041 165.7
[M]- 310.08151 165.7
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.