CID 6478997

(e)-4-[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1h-indol-2-yl]-4-oxo-but-2-enamide

Structural Information

Molecular Formula
C20H17ClN2O4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)/C=C/C(=O)N)C
InChI
InChI=1S/C20H17ClN2O4S/c1-11-7-12(2)9-14(8-11)28(26,27)20-15-10-13(21)3-4-16(15)23-19(20)17(24)5-6-18(22)25/h3-10,23H,1-2H3,(H2,22,25)/b6-5+
InChIKey
GYFRWBZVYJFYEL-AATRIKPKSA-N
Compound name
(E)-4-[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indol-2-yl]-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.05975 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06703 196.8
[M+Na]+ 439.04897 207.2
[M-H]- 415.05247 202.8
[M+NH4]+ 434.09357 209.2
[M+K]+ 455.02291 199.4
[M+H-H2O]+ 399.05701 191.0
[M+HCOO]- 461.05795 207.0
[M+CH3COO]- 475.07360 221.3
[M+Na-2H]- 437.03442 195.4
[M]+ 416.05920 203.0
[M]- 416.06030 203.0
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.