CID 5495964

Schembl7482240

Structural Information

Molecular Formula
C16H19N5O3S
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H19N5O3S/c22-14(11-6-5-9-13(10-11)21(23)24)18-16-20-19-15(25-16)17-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2,(H,17,19)(H,18,20,22)
InChIKey
ICLWEXCIHWCTIK-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

361.12085 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12813 184.6
[M+Na]+ 384.11007 184.8
[M-H]- 360.11357 191.9
[M+NH4]+ 379.15467 193.3
[M+K]+ 400.08401 182.1
[M+H-H2O]+ 344.11811 177.8
[M+HCOO]- 406.11905 200.0
[M+CH3COO]- 420.13470 208.7
[M+Na-2H]- 382.09552 186.2
[M]+ 361.12030 176.0
[M]- 361.12140 176.0
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

patents stripe