CID 390411

Nsc687765

Structural Information

Molecular Formula
C22H17N7O8S
SMILES
C1=CC=C(C(=C1)NCC(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H17N7O8S/c30-21(12-23-17-5-1-3-7-19(17)28(32)33)25-27-13-24-16-10-9-14(11-15(16)22(27)31)38(36,37)26-18-6-2-4-8-20(18)29(34)35/h1-11,13,23,26H,12H2,(H,25,30)
InChIKey
SPYNKZUDTPJNKU-UHFFFAOYSA-N
Compound name
2-(2-nitroanilino)-N-[6-[(2-nitrophenyl)sulfamoyl]-4-oxoquinazolin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.08594 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.09322 208.5
[M+Na]+ 562.07516 208.0
[M-H]- 538.07866 215.4
[M+NH4]+ 557.11976 207.2
[M+K]+ 578.04910 195.5
[M+H-H2O]+ 522.08320 204.4
[M+HCOO]- 584.08414 224.8
[M+CH3COO]- 598.09979 237.2
[M+Na-2H]- 560.06061 223.2
[M]+ 539.08539 205.2
[M]- 539.08649 205.2
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.