CID 270644

50566-91-1

Structural Information

Molecular Formula
C18H19FN6O3S
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)F)N)N)C
InChI
InChI=1S/C18H19FN6O3S/c1-18(2)24-16(20)23-17(21)25(18)13-7-3-11(4-8-13)15(26)22-12-5-9-14(10-6-12)29(19,27)28/h3-10H,1-2H3,(H,22,26)(H4,20,21,23,24)
InChIKey
KERNTPPRHRQPNL-UHFFFAOYSA-N
Compound name
4-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoyl]amino]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

418.12234 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12962 195.7
[M+Na]+ 441.11156 204.1
[M-H]- 417.11506 200.0
[M+NH4]+ 436.15616 202.8
[M+K]+ 457.08550 197.7
[M+H-H2O]+ 401.11960 185.1
[M+HCOO]- 463.12054 208.7
[M+CH3COO]- 477.13619 229.6
[M+Na-2H]- 439.09701 198.8
[M]+ 418.12179 194.2
[M]- 418.12289 194.2
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.