CID 44146729

88159-08-4

Structural Information

Molecular Formula
C20H16FN9O10S3
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)F)NC(=O)N)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H16FN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)
InChIKey
KHMYOGCWNZMAQP-UHFFFAOYSA-N
Compound name
7-[[4-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

657.0166 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.02388 199.9
[M+Na]+ 680.00582 207.5
[M+NH4]+ 675.05042 204.9
[M+K]+ 695.97976 205.4
[M-H]- 656.00932 198.5
[M+Na-2H]- 677.99127 224.3
[M]+ 657.01605 202.7
[M]- 657.01715 202.7
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

patents stripe