CID 3032754

21033-42-1

Structural Information

Molecular Formula
C14H21N3O2S
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=S)N
InChI
InChI=1S/C14H21N3O2S/c1-3-17(4-2)9-10-19-13(18)11-5-7-12(8-6-11)16-14(15)20/h5-8H,3-4,9-10H2,1-2H3,(H3,15,16,20)
InChIKey
SDFSHNBCVSWLBR-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-(carbamothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13544 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14272 170.4
[M+Na]+ 318.12466 174.0
[M-H]- 294.12816 174.1
[M+NH4]+ 313.16926 185.4
[M+K]+ 334.09860 171.4
[M+H-H2O]+ 278.13270 162.1
[M+HCOO]- 340.13364 189.3
[M+CH3COO]- 354.14929 211.7
[M+Na-2H]- 316.11011 169.5
[M]+ 295.13489 172.5
[M]- 295.13599 172.5
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.