CID 135521348

Nsc641618

Structural Information

Molecular Formula
C22H22ClN5O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C=C\C2=CC=C(C=C2)Cl)/C3=C(N=C(S3)NNC(=O)C)C
InChI
InChI=1S/C22H22ClN5O3S2/c1-14-4-11-19(12-5-14)33(30,31)28-26-20(13-8-17-6-9-18(23)10-7-17)21-15(2)24-22(32-21)27-25-16(3)29/h4-13,28H,1-3H3,(H,24,27)(H,25,29)/b13-8+,26-20+
InChIKey
CNTTXOIHNNYMTK-VAERGCAZSA-N
Compound name
N-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.08527 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.09255 218.9
[M+Na]+ 526.07449 224.8
[M-H]- 502.07799 228.3
[M+NH4]+ 521.11909 227.0
[M+K]+ 542.04843 216.6
[M+H-H2O]+ 486.08253 210.4
[M+HCOO]- 548.08347 229.5
[M+CH3COO]- 562.09912 244.8
[M+Na-2H]- 524.05994 219.3
[M]+ 503.08472 224.1
[M]- 503.08582 224.1
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.