CID 117071376

2-[(4-chlorophenyl)sulfanyl]-5-nitro-n'-{1-[3-(1h-tetraazol-1-yl)phenyl]ethylidene}benzohydrazide

Structural Information

Molecular Formula
C22H16ClN7O3S
SMILES
C/C(=N\NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=C(C=C2)Cl)/C3=CC(=CC=C3)N4C=NN=N4
InChI
InChI=1S/C22H16ClN7O3S/c1-14(15-3-2-4-17(11-15)29-13-24-27-28-29)25-26-22(31)20-12-18(30(32)33)7-10-21(20)34-19-8-5-16(23)6-9-19/h2-13H,1H3,(H,26,31)/b25-14+
InChIKey
MSOONSBHQAISGW-AFUMVMLFSA-N
Compound name
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(E)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0724 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07968 209.7
[M+Na]+ 516.06162 214.6
[M-H]- 492.06512 219.1
[M+NH4]+ 511.10622 212.5
[M+K]+ 532.03556 203.3
[M+H-H2O]+ 476.06966 201.8
[M+HCOO]- 538.07060 222.4
[M+CH3COO]- 552.08625 234.0
[M+Na-2H]- 514.04707 213.4
[M]+ 493.07185 211.6
[M]- 493.07295 211.6
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.