CID 6478932

Schembl7480451

Structural Information

Molecular Formula
C17H21N5OS
SMILES
C1CCN(C1)CCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C17H21N5OS/c23-15(9-8-14-6-2-1-3-7-14)19-17-21-20-16(24-17)18-10-13-22-11-4-5-12-22/h1-3,6-9H,4-5,10-13H2,(H,18,20)(H,19,21,23)/b9-8+
InChIKey
YCGUAUNBNNFRPE-CMDGGOBGSA-N
Compound name
(E)-3-phenyl-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

343.14667 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15395 178.5
[M+Na]+ 366.13589 183.3
[M-H]- 342.13939 184.3
[M+NH4]+ 361.18049 191.0
[M+K]+ 382.10983 178.1
[M+H-H2O]+ 326.14393 168.7
[M+HCOO]- 388.14487 195.2
[M+CH3COO]- 402.16052 187.6
[M+Na-2H]- 364.12134 177.2
[M]+ 343.14612 177.5
[M]- 343.14722 177.5
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

patents stripe