CID 365133

Nsc632234

Structural Information

Molecular Formula
C14H10N2O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O2S/c17-16(18)11-7-5-10(6-8-11)9-14-15-12-3-1-2-4-13(12)19-14/h1-8H,9H2
InChIKey
DATVPJQBGJABAN-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0463 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05358 157.1
[M+Na]+ 293.03552 166.4
[M-H]- 269.03902 164.5
[M+NH4]+ 288.08012 174.7
[M+K]+ 309.00946 157.3
[M+H-H2O]+ 253.04356 154.2
[M+HCOO]- 315.04450 178.2
[M+CH3COO]- 329.06015 189.6
[M+Na-2H]- 291.02097 163.8
[M]+ 270.04575 159.1
[M]- 270.04685 159.1
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

No patent data available for this compound.