CID 121994

Iaans

Structural Information

Molecular Formula
C18H15IN2O4S
SMILES
C1=CC(=CC=C1NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O)NC(=O)CI
InChI
InChI=1S/C18H15IN2O4S/c19-11-18(22)21-15-6-4-14(5-7-15)20-16-3-1-13-10-17(26(23,24)25)8-2-12(13)9-16/h1-10,20H,11H2,(H,21,22)(H,23,24,25)
InChIKey
APZRMCOINHOQTE-UHFFFAOYSA-N
Compound name
6-[4-[(2-iodoacetyl)amino]anilino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

162
Patents

481.97974 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.98702 198.8
[M+Na]+ 504.96896 198.0
[M-H]- 480.97246 197.2
[M+NH4]+ 500.01356 205.7
[M+K]+ 520.94290 198.6
[M+H-H2O]+ 464.97700 186.8
[M+HCOO]- 526.97794 210.0
[M+CH3COO]- 540.99359 222.8
[M+Na-2H]- 502.95441 191.7
[M]+ 481.97919 197.4
[M]- 481.98029 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe