CID 624916

73118-37-3

Structural Information

Molecular Formula
C17H24N4O4S
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=NC(=N2)[N+](=O)[O-])C(C)C
InChI
InChI=1S/C17H24N4O4S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(24,25)20-9-18-17(19-20)21(22)23/h7-12H,1-6H3
InChIKey
XJBNCASBZVSLGO-UHFFFAOYSA-N
Compound name
3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

380.15182 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15910 186.2
[M+Na]+ 403.14104 192.7
[M-H]- 379.14454 190.4
[M+NH4]+ 398.18564 195.8
[M+K]+ 419.11498 185.4
[M+H-H2O]+ 363.14908 182.8
[M+HCOO]- 425.15002 198.6
[M+CH3COO]- 439.16567 213.4
[M+Na-2H]- 401.12649 186.1
[M]+ 380.15127 189.3
[M]- 380.15237 189.3
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