CID 76852563

63650-39-5

Structural Information

Molecular Formula
C14H9N3O5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)NC2=NC3=C(S2)C=C(C=C3)O
InChI
InChI=1S/C14H9N3O5S/c18-9-3-6-11-12(7-9)23-13(15-11)16-14(19)22-10-4-1-8(2-5-10)17(20)21/h1-7,18H,(H,15,16,19)
InChIKey
VXUVMYSWFKQZRC-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) N-(6-hydroxy-1,3-benzothiazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0263 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03358 167.5
[M+Na]+ 354.01552 174.9
[M-H]- 330.01902 173.7
[M+NH4]+ 349.06012 181.1
[M+K]+ 369.98946 166.7
[M+H-H2O]+ 314.02356 164.3
[M+HCOO]- 376.02450 187.5
[M+CH3COO]- 390.04015 197.7
[M+Na-2H]- 352.00097 174.2
[M]+ 331.02575 169.8
[M]- 331.02685 169.8
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

patents stripe