CID 3088281

Brn 4604328

Structural Information

Molecular Formula
C18H15Cl2N5O2S
SMILES
CS(=O)(=O)NCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H15Cl2N5O2S/c1-28(26,27)22-10-17-24-23-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)25(16)17/h2-8,22H,9-10H2,1H3
InChIKey
NTBANEMUBSKQOJ-UHFFFAOYSA-N
Compound name
N-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.03235 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03963 199.9
[M+Na]+ 458.02157 212.9
[M-H]- 434.02507 205.0
[M+NH4]+ 453.06617 210.0
[M+K]+ 473.99551 209.9
[M+H-H2O]+ 418.02961 189.7
[M+HCOO]- 480.03055 204.0
[M+CH3COO]- 494.04620 208.8
[M+Na-2H]- 456.00702 202.8
[M]+ 435.03180 204.7
[M]- 435.03290 204.7
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.