CID 393532

Nsc695588

Structural Information

Molecular Formula
C18H18ClN3O3S
SMILES
COC1=CC2=C(C=C1)NC(=C2)S(=O)(=O)N3CC(C4=C3C=C(C=C4)N)CCl
InChI
InChI=1S/C18H18ClN3O3S/c1-25-14-3-5-16-11(6-14)7-18(21-16)26(23,24)22-10-12(9-19)15-4-2-13(20)8-17(15)22/h2-8,12,21H,9-10,20H2,1H3
InChIKey
ISMNEULRVCNSIM-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1-[(5-methoxy-1H-indol-2-yl)sulfonyl]-2,3-dihydroindol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.07574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08302 191.6
[M+Na]+ 414.06496 203.5
[M-H]- 390.06846 197.6
[M+NH4]+ 409.10956 207.0
[M+K]+ 430.03890 196.4
[M+H-H2O]+ 374.07300 186.2
[M+HCOO]- 436.07394 202.0
[M+CH3COO]- 450.08959 202.2
[M+Na-2H]- 412.05041 192.3
[M]+ 391.07519 198.2
[M]- 391.07629 198.2
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.