CID 509936

Schembl7481624

Structural Information

Molecular Formula
C26H35N5OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCNC3=CC=CC=C3)C(C)C
InChI
InChI=1S/C26H35N5OS/c1-16(2)19-14-21(17(3)4)23(22(15-19)18(5)6)24(32)29-26-31-30-25(33-26)28-13-12-27-20-10-8-7-9-11-20/h7-11,14-18,27H,12-13H2,1-6H3,(H,28,30)(H,29,31,32)
InChIKey
CNSWRFVOQIUXRI-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

465.25623 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.26351 215.6
[M+Na]+ 488.24545 218.2
[M-H]- 464.24895 222.5
[M+NH4]+ 483.29005 222.6
[M+K]+ 504.21939 212.6
[M+H-H2O]+ 448.25349 205.1
[M+HCOO]- 510.25443 229.8
[M+CH3COO]- 524.27008 245.7
[M+Na-2H]- 486.23090 210.6
[M]+ 465.25568 218.3
[M]- 465.25678 218.3
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