CID 6478931

Schembl7482974

Structural Information

Molecular Formula
C18H21ClN4O3S
SMILES
CC(C)(C)OC(=O)CCNC1=NN=C(S1)NC(=O)/C=C/C2=CC=CC=C2Cl
InChI
InChI=1S/C18H21ClN4O3S/c1-18(2,3)26-15(25)10-11-20-16-22-23-17(27-16)21-14(24)9-8-12-6-4-5-7-13(12)19/h4-9H,10-11H2,1-3H3,(H,20,22)(H,21,23,24)/b9-8+
InChIKey
RFFACAIVHROYJO-CMDGGOBGSA-N
Compound name
tert-butyl 3-[[5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

408.1023 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10958 197.3
[M+Na]+ 431.09152 203.3
[M-H]- 407.09502 201.6
[M+NH4]+ 426.13612 208.0
[M+K]+ 447.06546 197.6
[M+H-H2O]+ 391.09956 189.2
[M+HCOO]- 453.10050 208.5
[M+CH3COO]- 467.11615 221.7
[M+Na-2H]- 429.07697 196.6
[M]+ 408.10175 203.2
[M]- 408.10285 203.2
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