CID 71434722

113969-08-7

Structural Information

Molecular Formula
C27H27FN10O2S
SMILES
CCN(CCOC1=NC(=NC(=N1)NCCOC)F)C2=CC=C(C=C2)N=NC3=C(C=C(S3)N=NC4=CC=CC=C4)C#N
InChI
InChI=1S/C27H27FN10O2S/c1-3-38(14-16-40-27-32-25(28)31-26(33-27)30-13-15-39-2)22-11-9-21(10-12-22)35-37-24-19(18-29)17-23(41-24)36-34-20-7-5-4-6-8-20/h4-12,17H,3,13-16H2,1-2H3,(H,30,31,32,33)
InChIKey
VJRVKJQSLFOEEI-UHFFFAOYSA-N
Compound name
2-[[4-[ethyl-[2-[[4-fluoro-6-(2-methoxyethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]amino]phenyl]diazenyl]-5-phenyldiazenylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.20233 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20961 231.6
[M+Na]+ 597.19155 237.2
[M-H]- 573.19505 240.6
[M+NH4]+ 592.23615 232.9
[M+K]+ 613.16549 231.8
[M+H-H2O]+ 557.19959 209.1
[M+HCOO]- 619.20053 251.8
[M+CH3COO]- 633.21618 277.6
[M+Na-2H]- 595.17700 233.9
[M]+ 574.20178 233.1
[M]- 574.20288 233.1
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.