CID 3868527

763108-19-6

Structural Information

Molecular Formula
C21H19N3O4S
SMILES
C1=CC=C(C(=C1)CNC2=CC=C(C=C2)SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C21H19N3O4S/c25-20-7-2-1-4-15(20)13-22-16-8-10-19(11-9-16)29-14-21(26)23-17-5-3-6-18(12-17)24(27)28/h1-12,22,25H,13-14H2,(H,23,26)
InChIKey
CLAOTPANAOUBHZ-UHFFFAOYSA-N
Compound name
2-[4-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(3-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.10962 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11690 191.2
[M+Na]+ 432.09884 193.6
[M-H]- 408.10234 198.6
[M+NH4]+ 427.14344 198.9
[M+K]+ 448.07278 183.3
[M+H-H2O]+ 392.10688 185.3
[M+HCOO]- 454.10782 210.0
[M+CH3COO]- 468.12347 218.2
[M+Na-2H]- 430.08429 195.4
[M]+ 409.10907 189.5
[M]- 409.11017 189.5
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.