CID 135400742

Nsc655364

Structural Information

Molecular Formula
C18H17Cl2N3O4S2
SMILES
CC12C(CC(=CC1=C(C(=N)N2C3=CC(=C(C=C3)Cl)Cl)C#N)O)SCCS(=O)(=O)O
InChI
InChI=1S/C18H17Cl2N3O4S2/c1-18-13(7-11(24)8-16(18)28-4-5-29(25,26)27)12(9-21)17(22)23(18)10-2-3-14(19)15(20)6-10/h2-3,6-7,16,22,24H,4-5,8H2,1H3,(H,25,26,27)
InChIKey
ULMCEFSYCMRGPO-UHFFFAOYSA-N
Compound name
2-[[3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methyl-6,7-dihydroindol-7-yl]sulfanyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.00375 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.01103 214.2
[M+Na]+ 495.99297 226.5
[M-H]- 471.99647 217.8
[M+NH4]+ 491.03757 225.9
[M+K]+ 511.96691 217.3
[M+H-H2O]+ 456.00101 205.7
[M+HCOO]- 518.00195 210.2
[M+CH3COO]- 532.01760 233.4
[M+Na-2H]- 493.97842 213.0
[M]+ 473.00320 214.9
[M]- 473.00430 214.9
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.