CID 739510

312747-21-0

Structural Information

Molecular Formula
C14H15N3O3S
SMILES
C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H15N3O3S/c18-13(9-4-2-1-3-5-9)16-14-15-11-7-6-10(17(19)20)8-12(11)21-14/h6-9H,1-5H2,(H,15,16,18)
InChIKey
VMAKFFKOZSLHDW-UHFFFAOYSA-N
Compound name
N-(6-nitro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

305.0834 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09068 164.2
[M+Na]+ 328.07262 169.0
[M-H]- 304.07612 170.1
[M+NH4]+ 323.11722 179.4
[M+K]+ 344.04656 160.9
[M+H-H2O]+ 288.08066 161.0
[M+HCOO]- 350.08160 181.3
[M+CH3COO]- 364.09725 196.4
[M+Na-2H]- 326.05807 168.5
[M]+ 305.08285 161.3
[M]- 305.08395 161.3
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