CID 3060835

78311-76-9

Structural Information

Molecular Formula
C23H25N9O2S
SMILES
CC1=NC(=NC=C1)N(CCC2=NNN=N2)S(=O)(=O)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)N(C)C
InChI
InChI=1S/C23H25N9O2S/c1-17-12-14-24-23(26-17)32(15-13-22-27-29-30-28-22)35(33,34)21-10-6-19(7-11-21)25-16-18-4-8-20(9-5-18)31(2)3/h4-12,14,16H,13,15H2,1-3H3,(H,27,28,29,30)
InChIKey
KLNSYPGIUSBEED-UHFFFAOYSA-N
Compound name
4-[[4-(dimethylamino)phenyl]methylideneamino]-N-(4-methylpyrimidin-2-yl)-N-[2-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.18518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.19246 213.9
[M+Na]+ 514.17440 220.6
[M-H]- 490.17790 222.6
[M+NH4]+ 509.21900 215.0
[M+K]+ 530.14834 213.7
[M+H-H2O]+ 474.18244 201.0
[M+HCOO]- 536.18338 229.0
[M+CH3COO]- 550.19903 220.7
[M+Na-2H]- 512.15985 218.2
[M]+ 491.18463 218.1
[M]- 491.18573 218.1
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.