CID 99886

Einecs 256-327-6

Structural Information

Molecular Formula
C22H23N3O4S
SMILES
CC(=C)C(=O)OCCOC1=C(C=C(C=C1)C=NN=C2N(C3=CC=CC=C3S2)C)OC
InChI
InChI=1S/C22H23N3O4S/c1-15(2)21(26)29-12-11-28-18-10-9-16(13-19(18)27-4)14-23-24-22-25(3)17-7-5-6-8-20(17)30-22/h5-10,13-14H,1,11-12H2,2-4H3
InChIKey
RNPYQIUMSQHJTO-UHFFFAOYSA-N
Compound name
2-[2-methoxy-4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

425.14093 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14821 202.8
[M+Na]+ 448.13015 210.9
[M-H]- 424.13365 212.3
[M+NH4]+ 443.17475 215.7
[M+K]+ 464.10409 206.6
[M+H-H2O]+ 408.13819 193.3
[M+HCOO]- 470.13913 224.4
[M+CH3COO]- 484.15478 233.6
[M+Na-2H]- 446.11560 203.1
[M]+ 425.14038 213.6
[M]- 425.14148 213.6
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