CID 53915153

178928-73-9

Structural Information

Molecular Formula
C14H15Cl2N3O4S
SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=NC=N3)S(=O)(=O)O)O)Cl
InChI
InChI=1S/C14H15Cl2N3O4S/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(17-9-18-19)24(21,22)23/h1-4,9,20H,5-8H2,(H,21,22,23)
InChIKey
IGMSBPDKDGDWJV-UHFFFAOYSA-N
Compound name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazole-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

11
Patents

391.01602 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.02330 179.6
[M+Na]+ 414.00524 189.7
[M-H]- 390.00874 183.3
[M+NH4]+ 409.04984 186.4
[M+K]+ 429.97918 183.2
[M+H-H2O]+ 374.01328 174.1
[M+HCOO]- 436.01422 181.9
[M+CH3COO]- 450.02987 207.0
[M+Na-2H]- 411.99069 182.8
[M]+ 391.01547 187.0
[M]- 391.01657 187.0
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