CID 6478810

Schembl7482986

Structural Information

Molecular Formula
C16H15ClN6OS
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCCC3=CN=CN3)Cl
InChI
InChI=1S/C16H15ClN6OS/c17-13-4-2-1-3-11(13)5-6-14(24)21-16-23-22-15(25-16)19-8-7-12-9-18-10-20-12/h1-6,9-10H,7-8H2,(H,18,20)(H,19,22)(H,21,23,24)/b6-5+
InChIKey
IJHHHEQDHQVHEB-AATRIKPKSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

374.07166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07894 182.6
[M+Na]+ 397.06088 191.8
[M-H]- 373.06438 187.5
[M+NH4]+ 392.10548 193.2
[M+K]+ 413.03482 183.7
[M+H-H2O]+ 357.06892 173.1
[M+HCOO]- 419.06986 196.2
[M+CH3COO]- 433.08551 192.1
[M+Na-2H]- 395.04633 182.9
[M]+ 374.07111 186.2
[M]- 374.07221 186.2
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