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]+ 271.053576 157.1
[M+Na]+ 293.035518 166.4
[M-H]- 269.039024 164.5
[M+NH4]+ 288.080123 174.7
[M+K]+ 309.009458 157.3
[M+H-H2O]+ 253.043560 154.2
[M+HCOO]- 315.044501 178.2
[M+CH3COO]- 329.060151 189.6
[M+Na-2H]- 291.020966 163.8
[M]+ 270.04575142 159.1
[M]- 270.04684858 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.