CID 168968638

Schembl25245412

Structural Information

Molecular Formula
C14H10ClN7O3S
SMILES
C1=CC2=NON=C2C(=C1)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C14H10ClN7O3S/c15-8-4-6-9(7-5-8)17-14-18-13(16)22(19-14)26(23,24)11-3-1-2-10-12(11)21-25-20-10/h1-7H,(H3,16,17,18,19)
InChIKey
OWRFQPRJDSJIGI-UHFFFAOYSA-N
Compound name
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-3-N-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.02542 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03270 185.7
[M+Na]+ 414.01464 199.2
[M-H]- 390.01814 193.2
[M+NH4]+ 409.05924 194.6
[M+K]+ 429.98858 193.7
[M+H-H2O]+ 374.02268 177.4
[M+HCOO]- 436.02362 198.0
[M+CH3COO]- 450.03927 196.5
[M+Na-2H]- 412.00009 189.9
[M]+ 391.02487 193.0
[M]- 391.02597 193.0
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