CID 6478901

Schembl7482883

Structural Information

Molecular Formula
C16H13ClN4O2S
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=CO3)Cl
InChI
InChI=1S/C16H13ClN4O2S/c17-13-6-2-1-4-11(13)7-8-14(22)19-16-21-20-15(24-16)18-10-12-5-3-9-23-12/h1-9H,10H2,(H,18,20)(H,19,21,22)/b8-7+
InChIKey
USOKADZCOUMBKA-BQYQJAHWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.04477 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05205 182.6
[M+Na]+ 383.03399 192.3
[M-H]- 359.03749 191.9
[M+NH4]+ 378.07859 195.8
[M+K]+ 399.00793 186.6
[M+H-H2O]+ 343.04203 174.5
[M+HCOO]- 405.04297 199.6
[M+CH3COO]- 419.05862 193.9
[M+Na-2H]- 381.01944 183.4
[M]+ 360.04422 189.0
[M]- 360.04532 189.0
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