CID 135499278

Nsc647609

Structural Information

Molecular Formula
C23H25N5O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C=C\C2=CC(=C(C=C2)O)OC)/C3=C(N=C(S3)NNC(=O)C)C
InChI
InChI=1S/C23H25N5O5S2/c1-14-5-9-18(10-6-14)35(31,32)28-26-19(11-7-17-8-12-20(30)21(13-17)33-4)22-15(2)24-23(34-22)27-25-16(3)29/h5-13,28,30H,1-4H3,(H,24,27)(H,25,29)/b11-7+,26-19+
InChIKey
BKNQIIJRZQTGHW-JDGYFEBKSA-N
Compound name
N-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1297 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.13698 220.0
[M+Na]+ 538.11892 224.1
[M-H]- 514.12242 227.8
[M+NH4]+ 533.16352 225.7
[M+K]+ 554.09286 217.7
[M+H-H2O]+ 498.12696 210.6
[M+HCOO]- 560.12790 233.3
[M+CH3COO]- 574.14355 248.3
[M+Na-2H]- 536.10437 220.6
[M]+ 515.12915 224.3
[M]- 515.13025 224.3
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

No patent data available for this compound.