CID 25110569

Tta-1

Structural Information

Molecular Formula
C16H10Cl2N4O3S2
SMILES
C1=CC=C(C(=C1)NC(=O)CSC2=C(N=NS2)C3=C(C=C(C=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H10Cl2N4O3S2/c17-9-5-6-10(11(18)7-9)15-16(27-21-20-15)26-8-14(23)19-12-3-1-2-4-13(12)22(24)25/h1-7H,8H2,(H,19,23)
InChIKey
LVGAJAFKOUKCPY-UHFFFAOYSA-N
Compound name
2-[4-(2,4-dichlorophenyl)thiadiazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

439.95712 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96440 191.9
[M+Na]+ 462.94634 198.9
[M-H]- 438.94984 198.8
[M+NH4]+ 457.99094 200.9
[M+K]+ 478.92028 187.3
[M+H-H2O]+ 422.95438 189.1
[M+HCOO]- 484.95532 196.2
[M+CH3COO]- 498.97097 216.6
[M+Na-2H]- 460.93179 192.8
[M]+ 439.95657 195.3
[M]- 439.95767 195.3
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