CID 6480671

2-[1-(4-dimethylamino-phenyl)-2-nitro-propylsulfanyl]-benzoic acid

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
CC(C(C1=CC=C(C=C1)N(C)C)SC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H20N2O4S/c1-12(20(23)24)17(13-8-10-14(11-9-13)19(2)3)25-16-7-5-4-6-15(16)18(21)22/h4-12,17H,1-3H3,(H,21,22)
InChIKey
OWBHVYBOQUJEPC-UHFFFAOYSA-N
Compound name
2-[1-[4-(dimethylamino)phenyl]-2-nitropropyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.11438 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12166 181.8
[M+Na]+ 383.10360 184.2
[M-H]- 359.10710 187.7
[M+NH4]+ 378.14820 192.8
[M+K]+ 399.07754 177.4
[M+H-H2O]+ 343.11164 177.7
[M+HCOO]- 405.11258 197.9
[M+CH3COO]- 419.12823 212.4
[M+Na-2H]- 381.08905 181.6
[M]+ 360.11383 182.3
[M]- 360.11493 182.3
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.