CID 92266

2-nitro-5-thiocyanatobenzoic acid

Structural Information

Molecular Formula
C8H4N2O4S
SMILES
C1=CC(=C(C=C1SC#N)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
InChIKey
NQUNIMFHIWQQGJ-UHFFFAOYSA-N
Compound name
2-nitro-5-thiocyanatobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

84
References

2121
Patents

223.98918 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99646 153.0
[M+Na]+ 246.97840 162.2
[M-H]- 222.98190 155.8
[M+NH4]+ 242.02300 168.3
[M+K]+ 262.95234 155.9
[M+H-H2O]+ 206.98644 144.8
[M+HCOO]- 268.98738 168.1
[M+CH3COO]- 283.00303 190.6
[M+Na-2H]- 244.96385 155.9
[M]+ 223.98863 148.0
[M]- 223.98973 148.0
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