CID 9572272

Nsc710102

Structural Information

Molecular Formula
C18H17N7OS
SMILES
CN(C)CN1C2=CC=CC=C2/C(=N/N3C(=NNC3=S)C4=CC=NC=C4)/C1=O
InChI
InChI=1S/C18H17N7OS/c1-23(2)11-24-14-6-4-3-5-13(14)15(17(24)26)22-25-16(20-21-18(25)27)12-7-9-19-10-8-12/h3-10H,11H2,1-2H3,(H,21,27)/b22-15-
InChIKey
FQENVSRRBAHCSO-JCMHNJIXSA-N
Compound name
(3Z)-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

379.12152 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12880 189.4
[M+Na]+ 402.11074 200.3
[M-H]- 378.11424 197.0
[M+NH4]+ 397.15534 200.3
[M+K]+ 418.08468 193.5
[M+H-H2O]+ 362.11878 179.7
[M+HCOO]- 424.11972 205.8
[M+CH3COO]- 438.13537 199.5
[M+Na-2H]- 400.09619 188.5
[M]+ 379.12097 192.8
[M]- 379.12207 192.8
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.