CID 11995761

N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

Structural Information

Molecular Formula
C22H22ClN3O2S
SMILES
CCCOC1=CC=C(C=C1)C2=CSC(=C2CC(=O)N=C(N)N)C3=CC=CC=C3Cl
InChI
InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
InChIKey
VZSMTBLDWPKVRW-UHFFFAOYSA-N
Compound name
2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]-N-(diaminomethylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

427.11212 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.119396 204.4
[M+Na]+ 450.101338 210.9
[M-H]- 426.104844 214.7
[M+NH4]+ 445.145943 216.7
[M+K]+ 466.075278 203.7
[M+H-H2O]+ 410.109380 196.0
[M+HCOO]- 472.110321 220.5
[M+CH3COO]- 486.125971 232.6
[M+Na-2H]- 448.086786 200.5
[M]+ 427.11157142 208.7
[M]- 427.11266858 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe