CID 2898751

6448-97-1

Structural Information

Molecular Formula
C21H27N3O5S
SMILES
CC(C)C(C(C)C)NC(=O)CN(C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-10-12-18(13-11-17)24(26)27)30(28,29)19-8-6-5-7-9-19/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKey
NXUXGLKCTNWETE-UHFFFAOYSA-N
Compound name
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

433.16714 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.174416 199.0
[M+Na]+ 456.156358 198.8
[M-H]- 432.159864 205.3
[M+NH4]+ 451.200963 206.7
[M+K]+ 472.130298 193.0
[M+H-H2O]+ 416.164400 194.1
[M+HCOO]- 478.165341 214.4
[M+CH3COO]- 492.180991 228.0
[M+Na-2H]- 454.141806 200.1
[M]+ 433.16659142 199.7
[M]- 433.16768858 199.7
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