CID 51509

72020-12-3

Structural Information

Molecular Formula
C16H16N2O6S
SMILES
C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O6S/c17-25(23,24)15-10-12(16(19)20)9-14(18(21)22)13(15)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,19,20)(H2,17,23,24)
InChIKey
QKZSJYYNXWOCAO-UHFFFAOYSA-N
Compound name
3-nitro-4-(3-phenylpropyl)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0729 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08018 179.0
[M+Na]+ 387.06212 183.7
[M-H]- 363.06562 183.7
[M+NH4]+ 382.10672 189.0
[M+K]+ 403.03606 175.0
[M+H-H2O]+ 347.07016 175.3
[M+HCOO]- 409.07110 195.7
[M+CH3COO]- 423.08675 205.1
[M+Na-2H]- 385.04757 182.9
[M]+ 364.07235 178.8
[M]- 364.07345 178.8
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.