CID 6435309

Emat

Structural Information

Molecular Formula
C16H13ClN2O5S
SMILES
COC(=O)CC1=C(N=C(S1)NC(=O)/C=C\C(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H13ClN2O5S/c1-24-14(23)8-11-15(9-2-4-10(17)5-3-9)19-16(25-11)18-12(20)6-7-13(21)22/h2-7H,8H2,1H3,(H,21,22)(H,18,19,20)/b7-6-
InChIKey
BLRBOMBBUUGKFU-SREVYHEPSA-N
Compound name
(Z)-4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1739
Patents

380.02338 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03066 184.4
[M+Na]+ 403.01260 191.8
[M-H]- 379.01610 189.3
[M+NH4]+ 398.05720 197.0
[M+K]+ 418.98654 186.5
[M+H-H2O]+ 363.02064 177.9
[M+HCOO]- 425.02158 196.3
[M+CH3COO]- 439.03723 211.8
[M+Na-2H]- 400.99805 181.3
[M]+ 380.02283 190.8
[M]- 380.02393 190.8
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