CID 127043

147611-81-2

Structural Information

Molecular Formula
C9H8N4O3S2
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S
InChI
InChI=1S/C9H8N4O3S2/c1-13(2)18(14,15)7-4-3-6(10-5-17)8-9(7)12-16-11-8/h3-4H,1-2H3
InChIKey
SUOZAUUDBKHLHQ-UHFFFAOYSA-N
Compound name
7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

41
Patents

284.00378 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.01106 160.5
[M+Na]+ 306.99300 172.7
[M-H]- 282.99650 166.9
[M+NH4]+ 302.03760 177.1
[M+K]+ 322.96694 169.9
[M+H-H2O]+ 267.00104 154.0
[M+HCOO]- 329.00198 176.7
[M+CH3COO]- 343.01763 202.8
[M+Na-2H]- 304.97845 166.3
[M]+ 284.00323 169.0
[M]- 284.00433 169.0
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