CID 9574878

(3z)-5-chloro-1-(dimethylaminomethyl)-3-[[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]imino]indolin-2-one

Structural Information

Molecular Formula
C18H16ClN7OS
SMILES
CN(C)CN1C2=C(C=C(C=C2)Cl)/C(=N/N3C(=NNC3=S)C4=CC=NC=C4)/C1=O
InChI
InChI=1S/C18H16ClN7OS/c1-24(2)10-25-14-4-3-12(19)9-13(14)15(17(25)27)23-26-16(21-22-18(26)28)11-5-7-20-8-6-11/h3-9H,10H2,1-2H3,(H,22,28)/b23-15-
InChIKey
FMCKYLPDDBIXMT-HAHDFKILSA-N
Compound name
(3Z)-5-chloro-1-[(dimethylamino)methyl]-3-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.08255 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08983 198.0
[M+Na]+ 436.07177 210.1
[M-H]- 412.07527 205.6
[M+NH4]+ 431.11637 208.5
[M+K]+ 452.04571 202.3
[M+H-H2O]+ 396.07981 188.4
[M+HCOO]- 458.08075 209.5
[M+CH3COO]- 472.09640 207.7
[M+Na-2H]- 434.05722 195.7
[M]+ 413.08200 203.6
[M]- 413.08310 203.6
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.