CID 15954913

Schembl6814926

Structural Information

Molecular Formula
C21H26ClN5O2S
SMILES
CCN(CC)CC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl
InChI
InChI=1S/C21H26ClN5O2S/c1-4-27(5-2)13-20(29)26-19-11-10-17(12-18(19)22)25-21(30)24-16-8-6-15(7-9-16)23-14(3)28/h6-12H,4-5,13H2,1-3H3,(H,23,28)(H,26,29)(H2,24,25,30)
InChIKey
QAGHUWYORRLFED-UHFFFAOYSA-N
Compound name
N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-(diethylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

447.14957 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15685 208.3
[M+Na]+ 470.13879 210.7
[M-H]- 446.14229 215.3
[M+NH4]+ 465.18339 217.6
[M+K]+ 486.11273 205.5
[M+H-H2O]+ 430.14683 199.3
[M+HCOO]- 492.14777 223.7
[M+CH3COO]- 506.16342 244.1
[M+Na-2H]- 468.12424 206.6
[M]+ 447.14902 211.7
[M]- 447.15012 211.7
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

patents stripe