CID 388545

77244-88-3

Structural Information

Molecular Formula
C11H7N5O4S
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)N3C=NC(=N3)[N+](=O)[O-])N=CC=C2
InChI
InChI=1S/C11H7N5O4S/c17-16(18)11-13-7-15(14-11)21(19,20)9-5-1-3-8-4-2-6-12-10(8)9/h1-7H
InChIKey
VFMMVUDTWOVVTC-UHFFFAOYSA-N
Compound name
8-[(3-nitro-1,2,4-triazol-1-yl)sulfonyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

305.02188 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.02916 162.9
[M+Na]+ 328.01110 173.5
[M-H]- 304.01460 167.3
[M+NH4]+ 323.05570 174.6
[M+K]+ 343.98504 164.8
[M+H-H2O]+ 288.01914 158.8
[M+HCOO]- 350.02008 180.1
[M+CH3COO]- 364.03573 191.8
[M+Na-2H]- 325.99655 173.3
[M]+ 305.02133 165.3
[M]- 305.02243 165.3
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