CID 90339

Guaiphensin carbamate

Structural Information

Molecular Formula
C13H16NO3PS2
SMILES
CCOP(=S)(CC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H16NO3PS2/c1-3-17-18(19,4-2)20-9-14-12(15)10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
InChIKey
MRNTWTRUPWODMD-UHFFFAOYSA-N
Compound name
2-[[ethoxy(ethyl)phosphinothioyl]sulfanylmethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.0309 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03818 168.6
[M+Na]+ 352.02012 177.3
[M-H]- 328.02362 170.5
[M+NH4]+ 347.06472 185.8
[M+K]+ 367.99406 172.7
[M+H-H2O]+ 312.02816 160.6
[M+HCOO]- 374.02910 184.5
[M+CH3COO]- 388.04475 206.1
[M+Na-2H]- 350.00557 165.9
[M]+ 329.03035 175.3
[M]- 329.03145 175.3
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