CID 510253

Schembl7484946

Structural Information

Molecular Formula
C21H29N5OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCCC#N)C(C)C
InChI
InChI=1S/C21H29N5OS/c1-12(2)15-10-16(13(3)4)18(17(11-15)14(5)6)19(27)24-21-26-25-20(28-21)23-9-7-8-22/h10-14H,7,9H2,1-6H3,(H,23,25)(H,24,26,27)
InChIKey
QNKWSPRFCQZGNJ-UHFFFAOYSA-N
Compound name
N-[5-(2-cyanoethylamino)-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

399.2093 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21658 202.7
[M+Na]+ 422.19852 208.7
[M-H]- 398.20202 205.5
[M+NH4]+ 417.24312 211.6
[M+K]+ 438.17246 204.6
[M+H-H2O]+ 382.20656 186.7
[M+HCOO]- 444.20750 212.5
[M+CH3COO]- 458.22315 238.3
[M+Na-2H]- 420.18397 196.2
[M]+ 399.20875 200.6
[M]- 399.20985 200.6
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