CID 390426

Nsc687780

Structural Information

Molecular Formula
C23H20N4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN2C(=CC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4[N+](=O)[O-])C
InChI
InChI=1S/C23H20N4O7S2/c1-15-7-10-18(11-8-15)36(33,34)25-26-16(2)13-17-9-12-19(14-20(17)23(26)28)35(31,32)24-21-5-3-4-6-22(21)27(29)30/h3-14,24-25H,1-2H3
InChIKey
VBOFASVFTIXMLJ-UHFFFAOYSA-N
Compound name
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-nitrophenyl)-1-oxoisoquinoline-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.07733 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.08461 216.7
[M+Na]+ 551.06655 221.0
[M-H]- 527.07005 224.7
[M+NH4]+ 546.11115 219.5
[M+K]+ 567.04049 210.5
[M+H-H2O]+ 511.07459 210.3
[M+HCOO]- 573.07553 227.7
[M+CH3COO]- 587.09118 238.8
[M+Na-2H]- 549.05200 227.7
[M]+ 528.07678 218.2
[M]- 528.07788 218.2
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.