CID 1540807

301233-95-4

Structural Information

Molecular Formula
C18H14BrN3O3S
SMILES
CC1=C(C(=NN1C(=O)C2=CC=CC=C2Br)C)SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H14BrN3O3S/c1-11-17(26-14-9-7-13(8-10-14)22(24)25)12(2)21(20-11)18(23)15-5-3-4-6-16(15)19/h3-10H,1-2H3
InChIKey
KURLQZZYFSFREO-UHFFFAOYSA-N
Compound name
(2-bromophenyl)-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.99393 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.00121 184.5
[M+Na]+ 453.98315 195.7
[M-H]- 429.98665 195.4
[M+NH4]+ 449.02775 197.5
[M+K]+ 469.95709 178.9
[M+H-H2O]+ 413.99119 186.3
[M+HCOO]- 475.99213 200.4
[M+CH3COO]- 490.00778 215.2
[M+Na-2H]- 451.96860 187.0
[M]+ 430.99338 205.6
[M]- 430.99448 205.6
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

No patent data available for this compound.