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]+ 296.142716 170.4
[M+Na]+ 318.124658 174.0
[M-H]- 294.128164 174.1
[M+NH4]+ 313.169263 185.4
[M+K]+ 334.098598 171.4
[M+H-H2O]+ 278.132700 162.1
[M+HCOO]- 340.133641 189.3
[M+CH3COO]- 354.149291 211.7
[M+Na-2H]- 316.110106 169.5
[M]+ 295.13489142 172.5
[M]- 295.13598858 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.