CID 291884

Nsc157445

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CCCCCCCC1=NN(C(=O)C1N=O)C2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C16H21N3O5S/c1-2-3-4-5-6-7-14-15(18-21)16(20)19(17-14)12-8-10-13(11-9-12)25(22,23)24/h8-11,15H,2-7H2,1H3,(H,22,23,24)
InChIKey
DCRGCQORNJUMDP-UHFFFAOYSA-N
Compound name
4-(3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

367.12018 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12746 184.6
[M+Na]+ 390.10940 192.6
[M-H]- 366.11290 189.2
[M+NH4]+ 385.15400 196.5
[M+K]+ 406.08334 188.4
[M+H-H2O]+ 350.11744 176.5
[M+HCOO]- 412.11838 201.1
[M+CH3COO]- 426.13403 214.7
[M+Na-2H]- 388.09485 184.7
[M]+ 367.11963 191.5
[M]- 367.12073 191.5
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

No patent data available for this compound.