CID 101959988

N-methylwelwitindolinone b isothiocyanate

Structural Information

Molecular Formula
C22H23ClN2O2S
SMILES
C[C@]1([C@@H](C[C@H]2C(=O)[C@@]1(C3=C4[C@@H](C2(C)C)C(=O)N(C4=CC=C3)C)N=C=S)Cl)C=C
InChI
InChI=1S/C22H23ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-9,13,15,17H,1,10H2,2-5H3/t13-,15+,17+,21+,22+/m0/s1
InChIKey
RBPIZRWOMRMEOB-AGRNFKIVSA-N
Compound name
(2S,3S,4R,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

414.11688 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12416 193.2
[M+Na]+ 437.10610 204.6
[M-H]- 413.10960 198.0
[M+NH4]+ 432.15070 215.2
[M+K]+ 453.08004 198.7
[M+H-H2O]+ 397.11414 188.3
[M+HCOO]- 459.11508 198.7
[M+CH3COO]- 473.13073 202.9
[M+Na-2H]- 435.09155 195.0
[M]+ 414.11633 197.2
[M]- 414.11743 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.