CID 6081340

Nsc694681

Structural Information

Molecular Formula
C20H18IN3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/CCC3(C=C2)C4=CC=CC=C4N(C3=O)I
InChI
InChI=1S/C20H18IN3O3S/c1-14-6-8-16(9-7-14)28(26,27)23-22-15-10-12-20(13-11-15)17-4-2-3-5-18(17)24(21)19(20)25/h2-10,12,23H,11,13H2,1H3/b22-15+
InChIKey
ARABGRUWUDGFHK-PXLXIMEGSA-N
Compound name
N-[(Z)-(1'-iodo-2'-oxospiro[cyclohex-2-ene-4,3'-indole]-1-ylidene)amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.01135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.01863 198.0
[M+Na]+ 530.00057 199.3
[M-H]- 506.00407 199.8
[M+NH4]+ 525.04517 208.3
[M+K]+ 545.97451 199.5
[M+H-H2O]+ 490.00861 186.1
[M+HCOO]- 552.00955 209.7
[M+CH3COO]- 566.02520 229.5
[M+Na-2H]- 527.98602 191.2
[M]+ 507.01080 196.1
[M]- 507.01190 196.1
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.