CID 3044803

Brn 1155190

Structural Information

Molecular Formula
C14H19N5O2S
SMILES
CCN(CC)CCNC1=NN=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H19N5O2S/c1-3-18(4-2)9-8-15-14-17-16-13(22-14)11-6-5-7-12(10-11)19(20)21/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKey
AXDDOQUILDTDCA-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.12595 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13323 170.8
[M+Na]+ 344.11517 175.8
[M-H]- 320.11867 176.4
[M+NH4]+ 339.15977 183.7
[M+K]+ 360.08911 168.3
[M+H-H2O]+ 304.12321 165.6
[M+HCOO]- 366.12415 191.6
[M+CH3COO]- 380.13980 207.6
[M+Na-2H]- 342.10062 174.8
[M]+ 321.12540 172.3
[M]- 321.12650 172.3
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.