CID 3073491

Brn 5829884

Structural Information

Molecular Formula
C18H18ClN3O2S
SMILES
CCN(CC)C1=CC=C(C=C1)NC2=C(SC3=C2C=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H18ClN3O2S/c1-3-21(4-2)14-8-6-13(7-9-14)20-17-15-11-12(19)5-10-16(15)25-18(17)22(23)24/h5-11,20H,3-4H2,1-2H3
InChIKey
KVVFJDIBNWAMTP-UHFFFAOYSA-N
Compound name
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0808 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.08808 183.1
[M+Na]+ 398.07002 197.6
[M+NH4]+ 393.11462 192.4
[M+K]+ 414.04396 191.1
[M-H]- 374.07352 190.9
[M+Na-2H]- 396.05547 191.2
[M]+ 375.08025 188.2
[M]- 375.08135 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.