CID 394669

Nsc698271

Structural Information

Molecular Formula
C16H14N6O3S
SMILES
CC1=NN2C3=C(C=NC2=C1)C(=O)N(C=C3)NS(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C16H14N6O3S/c1-10-8-15-18-9-13-14(22(15)19-10)6-7-21(16(13)23)20-26(24,25)12-4-2-11(17)3-5-12/h2-9,20H,17H2,1H3
InChIKey
WHUMCVMRUKVWCB-UHFFFAOYSA-N
Compound name
4-amino-N-(4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09208 185.1
[M+Na]+ 393.07402 198.1
[M-H]- 369.07752 190.1
[M+NH4]+ 388.11862 195.9
[M+K]+ 409.04796 191.1
[M+H-H2O]+ 353.08206 176.6
[M+HCOO]- 415.08300 201.0
[M+CH3COO]- 429.09865 195.6
[M+Na-2H]- 391.05947 192.1
[M]+ 370.08425 190.3
[M]- 370.08535 190.3
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.