CID 9588969

181145-46-0

Structural Information

Molecular Formula
C16H21N5O3S
SMILES
CN1C=C2/C(=N/OCCN(C)C)/C3=CC=CC=C3N(S(=O)(=O)C2=N1)C
InChI
InChI=1S/C16H21N5O3S/c1-19(2)9-10-24-18-15-12-7-5-6-8-14(12)21(4)25(22,23)16-13(15)11-20(3)17-16/h5-8,11H,9-10H2,1-4H3/b18-15+
InChIKey
CPULWKFXBXJKPB-OBGWFSINSA-N
Compound name
2-[(E)-(2,5-dimethyl-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-ylidene)amino]oxy-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1365 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14378 182.7
[M+Na]+ 386.12572 192.0
[M-H]- 362.12922 188.8
[M+NH4]+ 381.17032 198.0
[M+K]+ 402.09966 192.9
[M+H-H2O]+ 346.13376 173.6
[M+HCOO]- 408.13470 199.3
[M+CH3COO]- 422.15035 223.0
[M+Na-2H]- 384.11117 185.8
[M]+ 363.13595 188.2
[M]- 363.13705 188.2
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.